ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate

C13H12ClNO4 — CID 54725308

IUPACethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(Cl)cc2c(=O)n1C
InChIInChI=1S/C13H12ClNO4/c1-3-19-13(18)10-11(16)8-5-4-7(14)6-9(8)12(17)15(10)2/h4-6,16H,3H2,1-2H3
InChIKeyLKPVQWIBICYOCD-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.07
Rot. Bonds2

About ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate

ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 54725308) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID54725308
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Nameethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(Cl)cc2c(=O)n1C
InChIInChI=1S/C13H12ClNO4/c1-3-19-13(18)10-11(16)8-5-4-7(14)6-9(8)12(17)15(10)2/h4-6,16H,3H2,1-2H3
InChIKeyLKPVQWIBICYOCD-UHFFFAOYSA-N
XLogP2.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 54725302
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ethyl 6-chloro-4-hydroxynaphthalene-2-carboxylate
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ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
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ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
CID 69007483
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate
CID 90700801
ethyl 4-hydroxy-1,7-dimethyl-2-oxo-1,8-naphthyridine-3-carboxylate
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ethyl 6-chloro-1-oxoisochromene-3-carboxylate
CID 165441479

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 54725308) is ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate is CCOC(=O)c1c(O)c2ccc(Cl)cc2c(=O)n1C.
What is the InChIKey of ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is LKPVQWIBICYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-3-19-13(18)10-11(16)8-5-4-7(14)6-9(8)12(17)15(10)2/h4-6,16H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 54725308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).