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

C17H14ClN5O3 — CID 108885513

IUPAC1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
SMILESCc1nc2ccc(NC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)cc2nc1C
InChIInChI=1S/C17H14ClN5O3/c1-9-10(2)20-15-7-11(4-6-14(15)19-9)21-17(24)22-12-3-5-13(18)16(8-12)23(25)26/h3-8H,1-2H3,(H2,21,22,24)
InChIKeyVBIFYESNQBGJSD-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.45
Rot. Bonds3

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

1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea (PubChem CID 108885513) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
PubChem CID108885513
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
SMILESCc1nc2ccc(NC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)cc2nc1C
InChIInChI=1S/C17H14ClN5O3/c1-9-10(2)20-15-7-11(4-6-14(15)19-9)21-17(24)22-12-3-5-13(18)16(8-12)23(25)26/h3-8H,1-2H3,(H2,21,22,24)
InChIKeyVBIFYESNQBGJSD-UHFFFAOYSA-N
XLogP4.45
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.45
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-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885532
1-(4-chloro-3-nitrophenyl)-3-(1H-pyrazol-4-yl)urea
CID 60577073
N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea (CID 108885513) is 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea is Cc1nc2ccc(NC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)cc2nc1C.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
The InChIKey is VBIFYESNQBGJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-9-10(2)20-15-7-11(4-6-14(15)19-9)21-17(24)22-12-3-5-13(18)16(8-12)23(25)26/h3-8H,1-2H3,(H2,21,22,24).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea has a molecular weight of 371.78 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea is sourced from PubChem (CID 108885513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).