(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate

C17H12N2O5 — CID 945330

IUPAC(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate
SMILESO=C(OCc1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O5/c20-16-13(9-12-3-1-2-4-15(12)18-16)10-24-17(21)11-5-7-14(8-6-11)19(22)23/h1-9H,10H2,(H,18,20)
InChIKeyDIKBDJCGVNGGQZ-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.79
Rot. Bonds4

About (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate

(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate (PubChem CID 945330) 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 4-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate
PubChem CID945330
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate
SMILESO=C(OCc1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O5/c20-16-13(9-12-3-1-2-4-15(12)18-16)10-24-17(21)11-5-7-14(8-6-11)19(22)23/h1-9H,10H2,(H,18,20)
InChIKeyDIKBDJCGVNGGQZ-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 4-nitrobenzoate 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

Ethyl 4-(benzoylamino)benzoate
CID 12914
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
(2-Oxo-1,2-dihydroquinolin-3-yl)methyl benzoate
CID 664207
Propyl 4-[(2-nitrobenzoyl)amino]benzoate
CID 2164898
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
(2-oxo-1H-quinolin-3-yl)methyl 3-methylbenzoate
CID 663555
Ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 765425
Ethyl 2-(acetylamino)-4-nitrobenzoate
CID 824718
Isopropyl 4-(benzoylamino)benzoate
CID 902558
Methyl 4-[[4-(hydroxyamino)-2-oxo-6-phenylpyran-3-carbonyl]amino]benzoate
CID 76332668

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate?
The IUPAC name of (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate (CID 945330) is (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate is O=C(OCc1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate?
The InChIKey is DIKBDJCGVNGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-16-13(9-12-3-1-2-4-15(12)18-16)10-24-17(21)11-5-7-14(8-6-11)19(22)23/h1-9H,10H2,(H,18,20).
What are the key properties of (2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate?
(2-oxo-1H-quinolin-3-yl)methyl 4-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 4-nitrobenzoate is sourced from PubChem (CID 945330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).