ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate

C12H10ClNO3 — CID 76845766

IUPACethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=C2C=CC(Cl)=CC12
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)9-6-11(15)14-10-4-3-7(13)5-8(9)10/h3-6,8H,2H2,1H3
InChIKeyYAGPNTCSBCXWBN-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.77
Rot. Bonds2

About ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate

ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate (PubChem CID 76845766) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate
PubChem CID76845766
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=C2C=CC(Cl)=CC12
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)9-6-11(15)14-10-4-3-7(13)5-8(9)10/h3-6,8H,2H2,1H3
InChIKeyYAGPNTCSBCXWBN-UHFFFAOYSA-N
XLogP1.77
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-oxo-4aH-quinoline-4-carboxylate
CID 72207841
ethyl 2-oxo-4aH-quinoline-7-carboxylate
CID 72744845
methyl 3-oxo-8aH-isoquinoline-8-carboxylate
CID 74325916
7-chloro-2-oxo-4aH-quinoline-4-carboxylic acid
CID 76026792
ethyl 2-oxo-4aH-quinoline-4-carboxylate
CID 76845382
ethyl 6-bromo-2-oxo-4aH-quinoline-4-carboxylate
CID 76845765
ethyl 7-bromo-2-oxo-4aH-quinoline-4-carboxylate
CID 76845771
6-chloro-2-oxo-4aH-quinoline-4-carboxylic acid
CID 77620975
propyl 2-oxo-4aH-quinoline-4-carboxylate
CID 78201725
methyl 2-oxo-4aH-quinoline-5-carboxylate
CID 85440433
Methyl 6-methylidene-2-oxoquinoline-8-carboxylate
CID 178190247

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate?
The IUPAC name of ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate (CID 76845766) is ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate is CCOC(=O)C1=CC(=O)N=C2C=CC(Cl)=CC12.
What is the InChIKey of ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate?
The InChIKey is YAGPNTCSBCXWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-17-12(16)9-6-11(15)14-10-4-3-7(13)5-8(9)10/h3-6,8H,2H2,1H3.
What are the key properties of ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate?
ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-oxo-4aH-quinoline-4-carboxylate is sourced from PubChem (CID 76845766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).