3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one

C17H12N2O4 — CID 678864

IUPAC3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O
InChIInChI=1S/C17H12N2O4/c1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(19(22)23)7-8-14(13)18-17(15)21/h2-9H,1H3,(H,18,21)
InChIKeyGVEFQSYZTXFZIC-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.31
Rot. Bonds3

About 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one

3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one (PubChem CID 678864) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one
PubChem CID678864
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one
SMILESCC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O
InChIInChI=1S/C17H12N2O4/c1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(19(22)23)7-8-14(13)18-17(15)21/h2-9H,1H3,(H,18,21)
InChIKeyGVEFQSYZTXFZIC-UHFFFAOYSA-N
XLogP3.31
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one (CID 678864) is 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one is CC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O.
What is the InChIKey of 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one?
The InChIKey is GVEFQSYZTXFZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(19(22)23)7-8-14(13)18-17(15)21/h2-9H,1H3,(H,18,21).
What are the key properties of 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one?
3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one has a molecular weight of 308.29 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-nitro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 678864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).