6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile

C12H10N2O3 — CID 91290347

IUPAC6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile
SMILESCOC1=CC2=C(C#N)C=NC(=O)C2C=C1OC
InChIInChI=1S/C12H10N2O3/c1-16-10-3-8-7(5-13)6-14-12(15)9(8)4-11(10)17-2/h3-4,6,9H,1-2H3
InChIKeyOPCJGIGZWAWYTG-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.11
Rot. Bonds2

About 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile

6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile (PubChem CID 91290347) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile
PubChem CID91290347
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile
SMILESCOC1=CC2=C(C#N)C=NC(=O)C2C=C1OC
InChIInChI=1S/C12H10N2O3/c1-16-10-3-8-7(5-13)6-14-12(15)9(8)4-11(10)17-2/h3-4,6,9H,1-2H3
InChIKeyOPCJGIGZWAWYTG-UHFFFAOYSA-N
XLogP1.11
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-1-oxo-7H-isoquinoline-4-carbonitrile
CID 73861550
7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile
CID 156592409

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile?
The IUPAC name of 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile (CID 91290347) is 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile is COC1=CC2=C(C#N)C=NC(=O)C2C=C1OC.
What is the InChIKey of 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile?
The InChIKey is OPCJGIGZWAWYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-16-10-3-8-7(5-13)6-14-12(15)9(8)4-11(10)17-2/h3-4,6,9H,1-2H3.
What are the key properties of 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile?
6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile has a molecular weight of 230.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-oxo-8aH-isoquinoline-4-carbonitrile is sourced from PubChem (CID 91290347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).