N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

C24H14N10O8 — CID 98385557

IUPACN-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(=N/NC(=O)c1ccncc1)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]
InChIInChI=1S/C24H14N10O8/c25-11-14-9-15(32(37)38)1-3-17(14)29-24(36)21(30-31-23(35)13-5-7-26-8-6-13)22(34(41)42)20-12-27-18-4-2-16(33(39)40)10-19(18)28-20/h1-10,12,22H,(H,29,36)(H,31,35)/b30-21+/t22-/m1/s1
InChIKeyNCPJUBWNIPTJNR-CWPBYQMCSA-N
MW570.44 g/mol
LogP2.46
Rot. Bonds9

About N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 98385557) has the molecular formula C24H14N10O8 and a molecular weight of 570.44 g/mol. Its IUPAC name is N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID98385557
Molecular FormulaC24H14N10O8
Molecular Weight570.44 g/mol
Exact Mass570.10
IUPAC NameN-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(=N/NC(=O)c1ccncc1)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]
InChIInChI=1S/C24H14N10O8/c25-11-14-9-15(32(37)38)1-3-17(14)29-24(36)21(30-31-23(35)13-5-7-26-8-6-13)22(34(41)42)20-12-27-18-4-2-16(33(39)40)10-19(18)28-20/h1-10,12,22H,(H,29,36)(H,31,35)/b30-21+/t22-/m1/s1
InChIKeyNCPJUBWNIPTJNR-CWPBYQMCSA-N
XLogP2.46
TPSA262.44 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide
CID 20832110
(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 98394095
(2Z,3S)-N-(2,4-dichlorophenyl)-2-hydrazinylidene-3-nitro-3-quinoxalin-2-ylpropanamide
CID 92531166
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142
N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 5401153
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
CID 9340511
N-(2-cyano-4-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7434030

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (CID 98385557) is N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(=N/NC(=O)c1ccncc1)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is NCPJUBWNIPTJNR-CWPBYQMCSA-N. The full InChI is InChI=1S/C24H14N10O8/c25-11-14-9-15(32(37)38)1-3-17(14)29-24(36)21(30-31-23(35)13-5-7-26-8-6-13)22(34(41)42)20-12-27-18-4-2-16(33(39)40)10-19(18)28-20/h1-10,12,22H,(H,29,36)(H,31,35)/b30-21+/t22-/m1/s1.
What are the key properties of N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 570.44 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 98385557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).