6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile

C13H13N3O — CID 89103315

IUPAC6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(C)c2cc1N
InChIInChI=1S/C13H13N3O/c1-3-17-13-5-12-10(4-11(13)15)8(2)9(6-14)7-16-12/h4-5,7H,3,15H2,1-2H3
InChIKeyVHVOWBCGZBZQAG-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.40
Rot. Bonds2

About 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile

6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile (PubChem CID 89103315) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile
PubChem CID89103315
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(C)c2cc1N
InChIInChI=1S/C13H13N3O/c1-3-17-13-5-12-10(4-11(13)15)8(2)9(6-14)7-16-12/h4-5,7H,3,15H2,1-2H3
InChIKeyVHVOWBCGZBZQAG-UHFFFAOYSA-N
XLogP2.40
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-7-ethoxy-4-methylquinoline-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 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile?
The IUPAC name of 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile (CID 89103315) is 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(C)c2cc1N.
What is the InChIKey of 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile?
The InChIKey is VHVOWBCGZBZQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-17-13-5-12-10(4-11(13)15)8(2)9(6-14)7-16-12/h4-5,7H,3,15H2,1-2H3.
What are the key properties of 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile?
6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile is sourced from PubChem (CID 89103315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).