ethyl 2-oxo-4aH-quinoline-4-carboxylate

C12H11NO3 — CID 76845382

IUPACethyl 2-oxo-4aH-quinoline-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=C2C=CC=CC12
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-8H,2H2,1H3
InChIKeyKZRGCQGTJPNBRG-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.20
Rot. Bonds2

About ethyl 2-oxo-4aH-quinoline-4-carboxylate

ethyl 2-oxo-4aH-quinoline-4-carboxylate (PubChem CID 76845382) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 2-oxo-4aH-quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4aH-quinoline-4-carboxylate
PubChem CID76845382
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 2-oxo-4aH-quinoline-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=C2C=CC=CC12
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-8H,2H2,1H3
InChIKeyKZRGCQGTJPNBRG-UHFFFAOYSA-N
XLogP1.20
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-oxo-4aH-quinoline-4-carboxylate 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 2-oxo-5-propan-2-ylbenzimidazole-4-carboxylate
CID 66979051
methyl 2-methylidene-6H-quinolin-6-ylium-4-carboxylate
CID 142143458
Ethyl 2-oxobenzimidazole-4-carboxylate
CID 174661181
6-methyl-2-oxo-4aH-quinoline-4-carboxylic acid
CID 71650455
methyl 2-oxo-4aH-quinoline-4-carboxylate
CID 72207841
ethyl 2-oxo-4aH-quinoline-7-carboxylate
CID 72744845
methyl 3-methyl-2-oxo-4aH-quinoline-7-carboxylate
CID 74017935
methyl 3-oxo-8aH-isoquinoline-8-carboxylate
CID 74325916
ethyl 6-bromo-2-oxo-4aH-quinoline-4-carboxylate
CID 76845765
ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate
CID 76845766
ethyl 7-bromo-2-oxo-4aH-quinoline-4-carboxylate
CID 76845771
propyl 2-oxo-4aH-quinoline-4-carboxylate
CID 78201725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4aH-quinoline-4-carboxylate?
The IUPAC name of ethyl 2-oxo-4aH-quinoline-4-carboxylate (CID 76845382) is ethyl 2-oxo-4aH-quinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4aH-quinoline-4-carboxylate?
The canonical SMILES for ethyl 2-oxo-4aH-quinoline-4-carboxylate is CCOC(=O)C1=CC(=O)N=C2C=CC=CC12.
What is the InChIKey of ethyl 2-oxo-4aH-quinoline-4-carboxylate?
The InChIKey is KZRGCQGTJPNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-oxo-4aH-quinoline-4-carboxylate?
ethyl 2-oxo-4aH-quinoline-4-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4aH-quinoline-4-carboxylate is sourced from PubChem (CID 76845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).