ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate

C13H12INO3 — CID 138973630

IUPACethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccc(I)cc12
InChIInChI=1S/C13H12INO3/c1-3-18-13(17)11-7(2)15-12(16)9-5-4-8(14)6-10(9)11/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyQSHWRDOTQNHBII-UHFFFAOYSA-N
MW357.15 g/mol
LogP2.62
Rot. Bonds2

About ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate

ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (PubChem CID 138973630) has the molecular formula C13H12INO3 and a molecular weight of 357.15 g/mol. Its IUPAC name is ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
PubChem CID138973630
Molecular FormulaC13H12INO3
Molecular Weight357.15 g/mol
Exact Mass356.99
IUPAC Nameethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccc(I)cc12
InChIInChI=1S/C13H12INO3/c1-3-18-13(17)11-7(2)15-12(16)9-5-4-8(14)6-10(9)11/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyQSHWRDOTQNHBII-UHFFFAOYSA-N
XLogP2.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
ethyl 3-hydroxy-6-iodo-2-oxo-1H-quinoline-4-carboxylate
CID 86731085
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
ethyl 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759072
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 165441491

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (CID 138973630) is ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c2ccc(I)cc12.
What is the InChIKey of ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The InChIKey is QSHWRDOTQNHBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO3/c1-3-18-13(17)11-7(2)15-12(16)9-5-4-8(14)6-10(9)11/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate has a molecular weight of 357.15 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 138973630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).