methyl 1-oxo-8aH-isoquinoline-6-carboxylate

C11H9NO3 — CID 74819602

IUPACmethyl 1-oxo-8aH-isoquinoline-6-carboxylate
SMILESCOC(=O)C1=CC2=CC=NC(=O)C2C=C1
InChIInChI=1S/C11H9NO3/c1-15-11(14)8-2-3-9-7(6-8)4-5-12-10(9)13/h2-6,9H,1H3
InChIKeyAXBSSZRSVGVRLN-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.81
Rot. Bonds1

About methyl 1-oxo-8aH-isoquinoline-6-carboxylate

methyl 1-oxo-8aH-isoquinoline-6-carboxylate (PubChem CID 74819602) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 1-oxo-8aH-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-8aH-isoquinoline-6-carboxylate
PubChem CID74819602
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 1-oxo-8aH-isoquinoline-6-carboxylate
SMILESCOC(=O)C1=CC2=CC=NC(=O)C2C=C1
InChIInChI=1S/C11H9NO3/c1-15-11(14)8-2-3-9-7(6-8)4-5-12-10(9)13/h2-6,9H,1H3
InChIKeyAXBSSZRSVGVRLN-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 5-oxo-4aH-benzo[c][2,6]naphthyridine-8-carboxylate
CID 118009874
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595
lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide
CID 176957925
6-methoxy-8aH-isoquinolin-1-one
CID 71303980
7-methoxy-8aH-isoquinolin-1-one
CID 71304048
methyl 4-oxo-4aH-quinazoline-7-carboxylate
CID 71304419
ethyl 4-oxo-4aH-quinazoline-6-carboxylate
CID 71650531
methyl 1-oxo-8aH-isoquinoline-7-carboxylate
CID 72213628
methyl 3-methyl-2-oxo-4aH-quinoline-7-carboxylate
CID 74017935
methyl 3-oxo-8aH-isoquinoline-8-carboxylate
CID 74325916
1-Oxo-1,8a-dihydroisoquinoline-6-carboxylic acid
CID 76746202

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-8aH-isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-oxo-8aH-isoquinoline-6-carboxylate (CID 74819602) is methyl 1-oxo-8aH-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-oxo-8aH-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-oxo-8aH-isoquinoline-6-carboxylate is COC(=O)C1=CC2=CC=NC(=O)C2C=C1.
What is the InChIKey of methyl 1-oxo-8aH-isoquinoline-6-carboxylate?
The InChIKey is AXBSSZRSVGVRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)8-2-3-9-7(6-8)4-5-12-10(9)13/h2-6,9H,1H3.
What are the key properties of methyl 1-oxo-8aH-isoquinoline-6-carboxylate?
methyl 1-oxo-8aH-isoquinoline-6-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-6-carboxylate is sourced from PubChem (CID 74819602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).