N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide

C29H22N4O3 — CID 5262009

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C29H22N4O3/c1-18-15-25(26(33(35)36)16-19(18)2)32-29(34)22-13-14-23-24(17-22)31-28(21-11-7-4-8-12-21)27(30-23)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,32,34)
InChIKeyUZWRJJAHRIEDRB-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.74
Rot. Bonds5

About N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide

N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide (PubChem CID 5262009) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide
PubChem CID5262009
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C29H22N4O3/c1-18-15-25(26(33(35)36)16-19(18)2)32-29(34)22-13-14-23-24(17-22)31-28(21-11-7-4-8-12-21)27(30-23)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,32,34)
InChIKeyUZWRJJAHRIEDRB-UHFFFAOYSA-N
XLogP6.74
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitro-6-phenyl-3-pyridinyl)benzamide
CID 139221982
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853093
N'-(4-methylbenzoyl)-2,3-diphenylquinoxaline-6-carbohydrazide
CID 5261928
N-(5-chloro-2-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 2910019
N-(2-ethyl-6-methylphenyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 16644401
6-bromo-N-(4,5-dimethyl-2-nitrophenyl)pyridine-3-carboxamide
CID 66465119
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756
N-(3,4-dimethylphenyl)-4-(3-phenylquinoxalin-2-yl)benzamide
CID 23829183
2,3-diphenyl-N-pyridin-2-ylquinoxaline-6-carboxamide
CID 1034248
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 79692955

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide (CID 5262009) is N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide is Cc1cc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide?
The InChIKey is UZWRJJAHRIEDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c1-18-15-25(26(33(35)36)16-19(18)2)32-29(34)22-13-14-23-24(17-22)31-28(21-11-7-4-8-12-21)27(30-23)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,32,34).
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide?
N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide is sourced from PubChem (CID 5262009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).