ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate

C13H11Cl2NO4 — CID 54725302

IUPACethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(Cl)c(Cl)cc2c(=O)n1C
InChIInChI=1S/C13H11Cl2NO4/c1-3-20-13(19)10-11(17)6-4-8(14)9(15)5-7(6)12(18)16(10)2/h4-5,17H,3H2,1-2H3
InChIKeyXRMJICCUTNJJNE-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.73
Rot. Bonds2

About ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate

ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 54725302) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID54725302
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Nameethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(Cl)c(Cl)cc2c(=O)n1C
InChIInChI=1S/C13H11Cl2NO4/c1-3-20-13(19)10-11(17)6-4-8(14)9(15)5-7(6)12(18)16(10)2/h4-5,17H,3H2,1-2H3
InChIKeyXRMJICCUTNJJNE-UHFFFAOYSA-N
XLogP2.73
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 54725302) is ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate is CCOC(=O)c1c(O)c2cc(Cl)c(Cl)cc2c(=O)n1C.
What is the InChIKey of ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is XRMJICCUTNJJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4/c1-3-20-13(19)10-11(17)6-4-8(14)9(15)5-7(6)12(18)16(10)2/h4-5,17H,3H2,1-2H3.
What are the key properties of ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 316.14 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dichloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 54725302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).