3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one

C19H19N5O4 — CID 137265850

IUPAC3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
SMILESCc1ccc2nc(/C(=N/N(C)C)C(O)c3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2c1
InChIInChI=1S/C19H19N5O4/c1-11-4-9-14-15(10-11)21-19(26)17(20-14)16(22-23(2)3)18(25)12-5-7-13(8-6-12)24(27)28/h4-10,18,25H,1-3H3,(H,21,26)/b22-16-
InChIKeyLIBXQEPBIJATGR-JWGURIENSA-N
MW381.39 g/mol
LogP2.14
Rot. Bonds5

About 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one

3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one (PubChem CID 137265850) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
PubChem CID137265850
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
SMILESCc1ccc2nc(/C(=N/N(C)C)C(O)c3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2c1
InChIInChI=1S/C19H19N5O4/c1-11-4-9-14-15(10-11)21-19(26)17(20-14)16(22-23(2)3)18(25)12-5-7-13(8-6-12)24(27)28/h4-10,18,25H,1-3H3,(H,21,26)/b22-16-
InChIKeyLIBXQEPBIJATGR-JWGURIENSA-N
XLogP2.14
TPSA124.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-C-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-N-(dimethylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136890851
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
N-[(Z)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136843273
N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136916573
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
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
CID 136774473
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one?
The IUPAC name of 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one (CID 137265850) is 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one is Cc1ccc2nc(/C(=N/N(C)C)C(O)c3ccc([N+](=O)[O-])cc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one?
The InChIKey is LIBXQEPBIJATGR-JWGURIENSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-11-4-9-14-15(10-11)21-19(26)17(20-14)16(22-23(2)3)18(25)12-5-7-13(8-6-12)24(27)28/h4-10,18,25H,1-3H3,(H,21,26)/b22-16-.
What are the key properties of 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one?
3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one has a molecular weight of 381.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one is sourced from PubChem (CID 137265850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).