ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate

C15H13ClN2O3 — CID 15050577

IUPACethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(C#N)c(Cl)cc2c1=O
InChIInChI=1S/C15H13ClN2O3/c1-3-18-8-11(15(20)21-4-2)14(19)10-6-12(16)9(7-17)5-13(10)18/h5-6,8H,3-4H2,1-2H3
InChIKeyRJBZTWPUFKXRNZ-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.72
Rot. Bonds3

About ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate

ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 15050577) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
PubChem CID15050577
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Nameethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(C#N)c(Cl)cc2c1=O
InChIInChI=1S/C15H13ClN2O3/c1-3-18-8-11(15(20)21-4-2)14(19)10-6-12(16)9(7-17)5-13(10)18/h5-6,8H,3-4H2,1-2H3
InChIKeyRJBZTWPUFKXRNZ-UHFFFAOYSA-N
XLogP2.72
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-chloro-1-ethyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylate
CID 141190210
ethyl 7-chloro-1-ethyl-6-morpholin-4-yl-4-oxoquinoline-3-carboxylate
CID 141190183
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 15050584
6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane
CID 163541939
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10938820
ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
CID 86732826

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate (CID 15050577) is ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(C#N)c(Cl)cc2c1=O.
What is the InChIKey of ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is RJBZTWPUFKXRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-3-18-8-11(15(20)21-4-2)14(19)10-6-12(16)9(7-17)5-13(10)18/h5-6,8H,3-4H2,1-2H3.
What are the key properties of ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate?
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15050577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).