7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile

C11H8N2O2 — CID 156592409

IUPAC7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile
SMILESCOC1=CC2C(=O)N=CC=C2C=C1C#N
InChIInChI=1S/C11H8N2O2/c1-15-10-5-9-7(4-8(10)6-12)2-3-13-11(9)14/h2-5,9H,1H3
InChIKeyCUIDYSOJBAFRME-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.13
Rot. Bonds1

About 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile

7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile (PubChem CID 156592409) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile
PubChem CID156592409
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile
SMILESCOC1=CC2C(=O)N=CC=C2C=C1C#N
InChIInChI=1S/C11H8N2O2/c1-15-10-5-9-7(4-8(10)6-12)2-3-13-11(9)14/h2-5,9H,1H3
InChIKeyCUIDYSOJBAFRME-UHFFFAOYSA-N
XLogP1.13
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-6-methoxy-8aH-isoquinolin-1-one
CID 91363585
6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile
CID 91290347
4-chloro-7-methoxy-8aH-isoquinolin-1-one
CID 123353542
6-methoxy-8aH-isoquinolin-1-one
CID 71303980
7-methoxy-8aH-isoquinolin-1-one
CID 71304048
6-bromo-7-methoxy-8aH-isoquinolin-1-one
CID 85996713

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile?
The IUPAC name of 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile (CID 156592409) is 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile.
What is the SMILES notation for 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile?
The canonical SMILES for 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile is COC1=CC2C(=O)N=CC=C2C=C1C#N.
What is the InChIKey of 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile?
The InChIKey is CUIDYSOJBAFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-15-10-5-9-7(4-8(10)6-12)2-3-13-11(9)14/h2-5,9H,1H3.
What are the key properties of 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile?
7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile is sourced from PubChem (CID 156592409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).