methyl 1-oxo-8aH-isoquinoline-8-carboxylate

C11H9NO3 — CID 76845782

IUPACmethyl 1-oxo-8aH-isoquinoline-8-carboxylate
SMILESCOC(=O)C1=CC=CC2=CC=NC(=O)C21
InChIInChI=1S/C11H9NO3/c1-15-11(14)8-4-2-3-7-5-6-12-10(13)9(7)8/h2-6,9H,1H3
InChIKeyCEPKGZIMXOHLDM-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.81
Rot. Bonds1

About methyl 1-oxo-8aH-isoquinoline-8-carboxylate

methyl 1-oxo-8aH-isoquinoline-8-carboxylate (PubChem CID 76845782) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 1-oxo-8aH-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-8aH-isoquinoline-8-carboxylate
PubChem CID76845782
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 1-oxo-8aH-isoquinoline-8-carboxylate
SMILESCOC(=O)C1=CC=CC2=CC=NC(=O)C21
InChIInChI=1S/C11H9NO3/c1-15-11(14)8-4-2-3-7-5-6-12-10(13)9(7)8/h2-6,9H,1H3
InChIKeyCEPKGZIMXOHLDM-UHFFFAOYSA-N
XLogP0.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-oxo-8aH-isoquinoline-7-carboxylate
CID 72213628
methyl 3-oxo-8aH-isoquinoline-8-carboxylate
CID 74325916
methyl 1-oxo-8aH-isoquinoline-6-carboxylate
CID 74819602
methyl 4-oxo-4aH-quinazoline-5-carboxylate
CID 76026806
1-oxo-8aH-isoquinoline-8-carboxylic acid
CID 76845021
ethyl 1-oxo-8aH-isoquinoline-8-carboxylate
CID 78158173

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-8aH-isoquinoline-8-carboxylate?
The IUPAC name of methyl 1-oxo-8aH-isoquinoline-8-carboxylate (CID 76845782) is methyl 1-oxo-8aH-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 1-oxo-8aH-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 1-oxo-8aH-isoquinoline-8-carboxylate is COC(=O)C1=CC=CC2=CC=NC(=O)C21.
What is the InChIKey of methyl 1-oxo-8aH-isoquinoline-8-carboxylate?
The InChIKey is CEPKGZIMXOHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)8-4-2-3-7-5-6-12-10(13)9(7)8/h2-6,9H,1H3.
What are the key properties of methyl 1-oxo-8aH-isoquinoline-8-carboxylate?
methyl 1-oxo-8aH-isoquinoline-8-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-8aH-isoquinoline-8-carboxylate is sourced from PubChem (CID 76845782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).