Nitrocefin

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Properties Simple | Detailed

Formula C20H8N4O8S2
IUPAC Name carbon dioxide; (z)-[3-[2-(4-methylene-2-nitro-3-nitrosooxy-cyclobuten-1-yl)ethynyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-ylidene]-(6-sulfoniumylidynehexa-2,4-diynoyl)ammonium
Molecular Mass 496.430 g·mol−1
Heat of Formation -264.1 ± 16.7 kJ·mol−1
Dipole Moment 3.19 ± 1.08 D
Volume 546.01 Å 3
Surface Area 454.91 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy 0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-[(e)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(e)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(e)-2-(2,4-dinitrophenyl)vinyl]-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(e)-2-(2,4-dinitrophenyl)vinyl]-8-oxo-7-[[1-oxo-2-(2-thienyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(e)-2-(2,4-dinitrophenyl)vinyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r-(3(e),6alpha,7beta))-3-(2-(2,4-dinitrophenyl)ethenyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
  • (7r)-3-((e)-2,4-dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid
  • 3-(2,4-dinitrostyryl)-(6r, 7r)-7-(2-thienylacetamido)-ceph-3-em-4-carboxylic acid, e-isomer
  • nitrocefin [ban]
CAS Number(s)
  • 41906-86-9
InChIKey LHNIIDJCEODSHA-OQRUQETBSA-N
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