3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one

C18H16N2O3 — CID 58625502

IUPAC3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one
SMILESCc1c(CCc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O3/c1-12-16(19-17-5-3-2-4-15(17)18(12)21)11-8-13-6-9-14(10-7-13)20(22)23/h2-7,9-10H,8,11H2,1H3,(H,19,21)
InChIKeyGUOPDVKYKDRRRZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.53
Rot. Bonds4

About 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one

3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one (PubChem CID 58625502) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one
PubChem CID58625502
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one
SMILESCc1c(CCc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O3/c1-12-16(19-17-5-3-2-4-15(17)18(12)21)11-8-13-6-9-14(10-7-13)20(22)23/h2-7,9-10H,8,11H2,1H3,(H,19,21)
InChIKeyGUOPDVKYKDRRRZ-UHFFFAOYSA-N
XLogP3.53
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.53
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 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-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 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one (CID 58625502) is 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one is Cc1c(CCc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one?
The InChIKey is GUOPDVKYKDRRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-16(19-17-5-3-2-4-15(17)18(12)21)11-8-13-6-9-14(10-7-13)20(22)23/h2-7,9-10H,8,11H2,1H3,(H,19,21).
What are the key properties of 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one?
3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one has a molecular weight of 308.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one is sourced from PubChem (CID 58625502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).