1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea

C17H15N5O3 — CID 108885515

IUPAC1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
SMILESCc1nc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2nc1C
InChIInChI=1S/C17H15N5O3/c1-10-11(2)19-16-9-13(5-8-15(16)18-10)21-17(23)20-12-3-6-14(7-4-12)22(24)25/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyVQYYOSPADRNOGH-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.80
Rot. Bonds3

About 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea

1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea (PubChem CID 108885515) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
PubChem CID108885515
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
SMILESCc1nc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2nc1C
InChIInChI=1S/C17H15N5O3/c1-10-11(2)19-16-9-13(5-8-15(16)18-10)21-17(23)20-12-3-6-14(7-4-12)22(24)25/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyVQYYOSPADRNOGH-UHFFFAOYSA-N
XLogP3.80
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
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

1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885513
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
CID 157090092
1-(2,4-dimethylphenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885528
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
CID 22503786
1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885532
1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
CID 104620513
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea (CID 108885515) is 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea is Cc1nc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2nc1C.
What is the InChIKey of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea?
The InChIKey is VQYYOSPADRNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-10-11(2)19-16-9-13(5-8-15(16)18-10)21-17(23)20-12-3-6-14(7-4-12)22(24)25/h3-9H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea?
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea has a molecular weight of 337.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 108885515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).