4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one

C18H17N3O3 — CID 2877681

IUPAC4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one
SMILESCc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1C
InChIInChI=1S/C18H17N3O3/c1-11-8-9-13(10-12(11)2)19-16-14-6-4-5-7-15(14)20(3)18(22)17(16)21(23)24/h4-10,19H,1-3H3
InChIKeyDFBKENMRSFREPD-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.81
Rot. Bonds3

About 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one

4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one (PubChem CID 2877681) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one
PubChem CID2877681
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one
SMILESCc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1C
InChIInChI=1S/C18H17N3O3/c1-11-8-9-13(10-12(11)2)19-16-14-6-4-5-7-15(14)20(3)18(22)17(16)21(23)24/h4-10,19H,1-3H3
InChIKeyDFBKENMRSFREPD-UHFFFAOYSA-N
XLogP3.81
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.81
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'}

Analyze 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Nitro-1-phenyl-4-pyrrolidin-1-ylquinolin-2-one
CID 2879094
4-(diethylamino)-1-methyl-3-nitroquinolin-2(1H)-one
CID 2863862
4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2(1H)-one
CID 2878744
7-Methyl-4-(4-nitrophenyl)hydroquinolin-2-one
CID 721684
4-[Benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
CID 3399189
4-(Diethylamino)-1-ethyl-3-nitroquinolin-2-one
CID 3836253
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
N-(2-Hydroxy-quinolin-4-ylmethyl)-N-p-tolyl-propionamide
CID 941594
3-nitro-1-phenyl-4-(piperidin-1-yl)quinolin-2(1H)-one
CID 2870186
4-(4-methylpiperidin-1-yl)-3-nitro-1-phenylquinolin-2(1H)-one
CID 4366332

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one (CID 2877681) is 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one is Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1C.
What is the InChIKey of 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one?
The InChIKey is DFBKENMRSFREPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-8-9-13(10-12(11)2)19-16-14-6-4-5-7-15(14)20(3)18(22)17(16)21(23)24/h4-10,19H,1-3H3.
What are the key properties of 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one?
4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylanilino)-1-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 2877681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).