5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile

C12H10N2O3 — CID 85264261

IUPAC5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile
SMILESCOC1=CC2=NC=C(C#N)C(=O)C2C(OC)=C1
InChIInChI=1S/C12H10N2O3/c1-16-8-3-9-11(10(4-8)17-2)12(15)7(5-13)6-14-9/h3-4,6,11H,1-2H3
InChIKeyAKVKQZVRJUKWDZ-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.11
Rot. Bonds2

About 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile

5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile (PubChem CID 85264261) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile.

Molecular Properties

Compound Name5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile
PubChem CID85264261
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile
SMILESCOC1=CC2=NC=C(C#N)C(=O)C2C(OC)=C1
InChIInChI=1S/C12H10N2O3/c1-16-8-3-9-11(10(4-8)17-2)12(15)7(5-13)6-14-9/h3-4,6,11H,1-2H3
InChIKeyAKVKQZVRJUKWDZ-UHFFFAOYSA-N
XLogP1.11
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
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 ≤ 105

Analyze 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile?
The IUPAC name of 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile (CID 85264261) is 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile.
What is the SMILES notation for 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile?
The canonical SMILES for 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile is COC1=CC2=NC=C(C#N)C(=O)C2C(OC)=C1.
What is the InChIKey of 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile?
The InChIKey is AKVKQZVRJUKWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-16-8-3-9-11(10(4-8)17-2)12(15)7(5-13)6-14-9/h3-4,6,11H,1-2H3.
What are the key properties of 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile?
5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile has a molecular weight of 230.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile is sourced from PubChem (CID 85264261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).