ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate

C12H9Cl2NO3 — CID 14027810

IUPACethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(Cl)c2c(=O)[nH]1
InChIInChI=1S/C12H9Cl2NO3/c1-2-18-12(17)8-5-6-3-4-7(13)10(14)9(6)11(16)15-8/h3-5H,2H2,1H3,(H,15,16)
InChIKeyZYVJLMQWMLCHLE-UHFFFAOYSA-N
MW286.11 g/mol
LogP3.01
Rot. Bonds2

About ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate

ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 14027810) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID14027810
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Nameethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(Cl)c2c(=O)[nH]1
InChIInChI=1S/C12H9Cl2NO3/c1-2-18-12(17)8-5-6-3-4-7(13)10(14)9(6)11(16)15-8/h3-5H,2H2,1H3,(H,15,16)
InChIKeyZYVJLMQWMLCHLE-UHFFFAOYSA-N
XLogP3.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;ethyl 1H-indole-2-carboxylate
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ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
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ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate (CID 14027810) is ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(Cl)c(Cl)c2c(=O)[nH]1.
What is the InChIKey of ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is ZYVJLMQWMLCHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)8-5-6-3-4-7(13)10(14)9(6)11(16)15-8/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate?
ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 286.11 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 14027810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).