4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

C20H16N2O3 — CID 3131416

IUPAC4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESCc1ccc(C2CC(=O)Nc3c2ccc2ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O3/c1-12-6-7-14(10-18(12)22(24)25)17-11-19(23)21-20-15-5-3-2-4-13(15)8-9-16(17)20/h2-10,17H,11H2,1H3,(H,21,23)
InChIKeyRGKMALREZDAGAS-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.53
Rot. Bonds2

About 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (PubChem CID 3131416) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
PubChem CID3131416
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESCc1ccc(C2CC(=O)Nc3c2ccc2ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O3/c1-12-6-7-14(10-18(12)22(24)25)17-11-19(23)21-20-15-5-3-2-4-13(15)8-9-16(17)20/h2-10,17H,11H2,1H3,(H,21,23)
InChIKeyRGKMALREZDAGAS-UHFFFAOYSA-N
XLogP4.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (CID 3131416) is 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is Cc1ccc(C2CC(=O)Nc3c2ccc2ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The InChIKey is RGKMALREZDAGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-12-6-7-14(10-18(12)22(24)25)17-11-19(23)21-20-15-5-3-2-4-13(15)8-9-16(17)20/h2-10,17H,11H2,1H3,(H,21,23).
What are the key properties of 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one has a molecular weight of 332.36 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is sourced from PubChem (CID 3131416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).