(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate

C17H12N2O5 — CID 938810

IUPAC(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
SMILESO=C(OCc1cc2ccccc2[nH]c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c20-16-13(8-11-4-1-2-7-15(11)18-16)10-24-17(21)12-5-3-6-14(9-12)19(22)23/h1-9H,10H2,(H,18,20)
InChIKeyRODDLKOFQBTBNY-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.79
Rot. Bonds4

About (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate

(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate (PubChem CID 938810) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
PubChem CID938810
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
SMILESO=C(OCc1cc2ccccc2[nH]c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c20-16-13(8-11-4-1-2-7-15(11)18-16)10-24-17(21)12-5-3-6-14(9-12)19(22)23/h1-9H,10H2,(H,18,20)
InChIKeyRODDLKOFQBTBNY-UHFFFAOYSA-N
XLogP2.79
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.79
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 (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate 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 (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
The IUPAC name of (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate (CID 938810) is (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate.
What is the SMILES notation for (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
The canonical SMILES for (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate is O=C(OCc1cc2ccccc2[nH]c1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
The InChIKey is RODDLKOFQBTBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-16-13(8-11-4-1-2-7-15(11)18-16)10-24-17(21)12-5-3-6-14(9-12)19(22)23/h1-9H,10H2,(H,18,20).
What are the key properties of (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
(2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate has a molecular weight of 324.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate is sourced from PubChem (CID 938810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).