methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate

C17H11N3O2 — CID 66599680

IUPACmethyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(-c2cncc3cccnc23)c1
InChIInChI=1S/C17H11N3O2/c1-22-17(21)11-4-5-12(8-18)14(7-11)15-10-19-9-13-3-2-6-20-16(13)15/h2-7,9-10H,1H3
InChIKeyCGJWWLRTXLYLBS-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.96
Rot. Bonds2

About methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate

methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate (PubChem CID 66599680) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate
PubChem CID66599680
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Namemethyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(-c2cncc3cccnc23)c1
InChIInChI=1S/C17H11N3O2/c1-22-17(21)11-4-5-12(8-18)14(7-11)15-10-19-9-13-3-2-6-20-16(13)15/h2-7,9-10H,1H3
InChIKeyCGJWWLRTXLYLBS-UHFFFAOYSA-N
XLogP2.96
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate 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 methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate?
The IUPAC name of methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate (CID 66599680) is methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate.
What is the SMILES notation for methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate?
The canonical SMILES for methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate is COC(=O)c1ccc(C#N)c(-c2cncc3cccnc23)c1.
What is the InChIKey of methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate?
The InChIKey is CGJWWLRTXLYLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c1-22-17(21)11-4-5-12(8-18)14(7-11)15-10-19-9-13-3-2-6-20-16(13)15/h2-7,9-10H,1H3.
What are the key properties of methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate?
methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate has a molecular weight of 289.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate is sourced from PubChem (CID 66599680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).