ethyl 6-bromo-4-oxoquinoline-1-carboxylate

C12H10BrNO3 — CID 11162250

IUPACethyl 6-bromo-4-oxoquinoline-1-carboxylate
SMILESCCOC(=O)n1ccc(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H10BrNO3/c1-2-17-12(16)14-6-5-11(15)9-7-8(13)3-4-10(9)14/h3-7H,2H2,1H3
InChIKeyDCZWUFQWNMNTQD-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.77
Rot. Bonds1

About ethyl 6-bromo-4-oxoquinoline-1-carboxylate

ethyl 6-bromo-4-oxoquinoline-1-carboxylate (PubChem CID 11162250) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 6-bromo-4-oxoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-oxoquinoline-1-carboxylate
PubChem CID11162250
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Nameethyl 6-bromo-4-oxoquinoline-1-carboxylate
SMILESCCOC(=O)n1ccc(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H10BrNO3/c1-2-17-12(16)14-6-5-11(15)9-7-8(13)3-4-10(9)14/h3-7H,2H2,1H3
InChIKeyDCZWUFQWNMNTQD-UHFFFAOYSA-N
XLogP2.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-bromo-4-oxoquinoline-1-carboxylate 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 ethyl 6-bromo-4-oxoquinoline-1-carboxylate?
The IUPAC name of ethyl 6-bromo-4-oxoquinoline-1-carboxylate (CID 11162250) is ethyl 6-bromo-4-oxoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-oxoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-oxoquinoline-1-carboxylate is CCOC(=O)n1ccc(=O)c2cc(Br)ccc21.
What is the InChIKey of ethyl 6-bromo-4-oxoquinoline-1-carboxylate?
The InChIKey is DCZWUFQWNMNTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-17-12(16)14-6-5-11(15)9-7-8(13)3-4-10(9)14/h3-7H,2H2,1H3.
What are the key properties of ethyl 6-bromo-4-oxoquinoline-1-carboxylate?
ethyl 6-bromo-4-oxoquinoline-1-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-oxoquinoline-1-carboxylate is sourced from PubChem (CID 11162250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).