2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide

C19H12Cl2N6O5 — CID 137265827

IUPAC2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide
SMILESN#CCC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N6O5/c20-11-3-1-9(7-12(11)21)18(29)16(26-25-15(28)5-6-22)17-19(30)24-14-8-10(27(31)32)2-4-13(14)23-17/h1-4,7-8,18,29H,5H2,(H,24,30)(H,25,28)/b26-16-
InChIKeyQBXBVUOXJGQOCO-QQXSKIMKSA-N
MW475.25 g/mol
LogP2.61
Rot. Bonds6

About 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide

2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide (PubChem CID 137265827) has the molecular formula C19H12Cl2N6O5 and a molecular weight of 475.25 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide
PubChem CID137265827
Molecular FormulaC19H12Cl2N6O5
Molecular Weight475.25 g/mol
Exact Mass474.02
IUPAC Name2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide
SMILESN#CCC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N6O5/c20-11-3-1-9(7-12(11)21)18(29)16(26-25-15(28)5-6-22)17-19(30)24-14-8-10(27(31)32)2-4-13(14)23-17/h1-4,7-8,18,29H,5H2,(H,24,30)(H,25,28)/b26-16-
InChIKeyQBXBVUOXJGQOCO-QQXSKIMKSA-N
XLogP2.61
TPSA174.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-phenylethylidene]amino]-2-cyanoacetamide
CID 5142505
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
3-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136890851
N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
CID 137105798
N-[(Z)-[2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136632870
N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136890876
3-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136754470
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide (CID 137265827) is 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide is N#CCC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide?
The InChIKey is QBXBVUOXJGQOCO-QQXSKIMKSA-N. The full InChI is InChI=1S/C19H12Cl2N6O5/c20-11-3-1-9(7-12(11)21)18(29)16(26-25-15(28)5-6-22)17-19(30)24-14-8-10(27(31)32)2-4-13(14)23-17/h1-4,7-8,18,29H,5H2,(H,24,30)(H,25,28)/b26-16-.
What are the key properties of 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide?
2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide has a molecular weight of 475.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide is sourced from PubChem (CID 137265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).