[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate

C19H16N2O8 — CID 56655292

IUPAC[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate
SMILESCOC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1)OC(=O)c1ccccc1
InChIInChI=1S/C19H16N2O8/c1-28-19(23)17(29-18(22)13-6-3-2-4-7-13)11-15(12-20(24)25)14-8-5-9-16(10-14)21(26)27/h2-11,15H,12H2,1H3/b17-11-/t15-/m0/s1
InChIKeyGSMUOEMRBWSXER-ZCQLHAAUSA-N
MW400.34 g/mol
LogP2.87
Rot. Bonds8

About [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate

[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate (PubChem CID 56655292) has the molecular formula C19H16N2O8 and a molecular weight of 400.34 g/mol. Its IUPAC name is [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate
PubChem CID56655292
Molecular FormulaC19H16N2O8
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate
SMILESCOC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1)OC(=O)c1ccccc1
InChIInChI=1S/C19H16N2O8/c1-28-19(23)17(29-18(22)13-6-3-2-4-7-13)11-15(12-20(24)25)14-8-5-9-16(10-14)21(26)27/h2-11,15H,12H2,1H3/b17-11-/t15-/m0/s1
InChIKeyGSMUOEMRBWSXER-ZCQLHAAUSA-N
XLogP2.87
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] benzoate
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[(Z,4R)-1-methoxy-5-nitro-1-oxo-4-phenylpent-2-en-2-yl] 4-bromobenzoate
CID 53468118
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate
CID 53386632
1-nitro-3-(2-nitro-1-phenylethyl)benzene
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N'-(3,3-diphenylpropanoyl)-3-nitrobenzohydrazide
CID 4023612
N-methoxy-2-nitro-1-(3-nitrophenyl)ethanamine
CID 10824009
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 914355

Frequently Asked Questions

What is the IUPAC name of [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate?
The IUPAC name of [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate (CID 56655292) is [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate.
What is the SMILES notation for [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate?
The canonical SMILES for [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate is COC(=O)/C(=C/[C@@H](C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1)OC(=O)c1ccccc1.
What is the InChIKey of [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate?
The InChIKey is GSMUOEMRBWSXER-ZCQLHAAUSA-N. The full InChI is InChI=1S/C19H16N2O8/c1-28-19(23)17(29-18(22)13-6-3-2-4-7-13)11-15(12-20(24)25)14-8-5-9-16(10-14)21(26)27/h2-11,15H,12H2,1H3/b17-11-/t15-/m0/s1.
What are the key properties of [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate?
[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate has a molecular weight of 400.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate is sourced from PubChem (CID 56655292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).