4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one

C17H14ClN3O3 — CID 3844158

IUPAC4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C17H14ClN3O3/c1-20-14-9-5-3-7-12(14)15(16(17(20)22)21(23)24)19-10-11-6-2-4-8-13(11)18/h2-9,19H,10H2,1H3
InChIKeyBQGCFSSXMZOANL-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.71
Rot. Bonds4

About 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one

4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one (PubChem CID 3844158) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one
PubChem CID3844158
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C17H14ClN3O3/c1-20-14-9-5-3-7-12(14)15(16(17(20)22)21(23)24)19-10-11-6-2-4-8-13(11)18/h2-9,19H,10H2,1H3
InChIKeyBQGCFSSXMZOANL-UHFFFAOYSA-N
XLogP3.71
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.71
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

4-Chloro-1-methyl-3-nitro-1,2-dihydroquinolin-2-one
CID 701939
6-Chloro-3-nitro-4-phenyl-quinolin-2-ol
CID 627227
4-chloro-1-ethyl-3-nitroquinolin-2(1H)-one
CID 800048
(E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2418253
4-[Benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
CID 3399189
4-Cyclohexylamino-3-nitro-1-phenyl-1H-quinolin-2-one
CID 2870345
1-Methyl-3-nitro-4-phenethylamino-1H-quinolin-2-one
CID 2877555
4-(Butylamino)-1-methyl-3-nitroquinolin-2-one
CID 2877741
4-Chloro-3-nitro-1-phenyl-1,2-dihydroquinolin-2-one
CID 736916
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 2715540
1-Methyl-4-[(4-methylphenyl)amino]-3-nitrohydroquinolin-2-one
CID 3128936
1-[1-[(2-Chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-methylphenyl)urea
CID 52941873

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one (CID 3844158) is 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(NCc2ccccc2Cl)c2ccccc21.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one?
The InChIKey is BQGCFSSXMZOANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-20-14-9-5-3-7-12(14)15(16(17(20)22)21(23)24)19-10-11-6-2-4-8-13(11)18/h2-9,19H,10H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one?
4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one has a molecular weight of 343.77 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-1-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 3844158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).