methyl 1H-cyclohepta[b]pyridine-9-carboxylate

C12H11NO2 — CID 141202591

IUPACmethyl 1H-cyclohepta[b]pyridine-9-carboxylate
SMILESCOC(=O)C1=C2NC=CC=C2C=CC=C1
InChIInChI=1S/C12H11NO2/c1-15-12(14)10-7-3-2-5-9-6-4-8-13-11(9)10/h2-8,13H,1H3
InChIKeyYNTUYGJHKJJYLA-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.58
Rot. Bonds1

About methyl 1H-cyclohepta[b]pyridine-9-carboxylate

methyl 1H-cyclohepta[b]pyridine-9-carboxylate (PubChem CID 141202591) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 1H-cyclohepta[b]pyridine-9-carboxylate.

Molecular Properties

Compound Namemethyl 1H-cyclohepta[b]pyridine-9-carboxylate
PubChem CID141202591
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 1H-cyclohepta[b]pyridine-9-carboxylate
SMILESCOC(=O)C1=C2NC=CC=C2C=CC=C1
InChIInChI=1S/C12H11NO2/c1-15-12(14)10-7-3-2-5-9-6-4-8-13-11(9)10/h2-8,13H,1H3
InChIKeyYNTUYGJHKJJYLA-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1H-cyclohepta[b]pyridine-9-carboxylate 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 1H-cyclohepta[b]pyridine-9-carboxylate?
The IUPAC name of methyl 1H-cyclohepta[b]pyridine-9-carboxylate (CID 141202591) is methyl 1H-cyclohepta[b]pyridine-9-carboxylate.
What is the SMILES notation for methyl 1H-cyclohepta[b]pyridine-9-carboxylate?
The canonical SMILES for methyl 1H-cyclohepta[b]pyridine-9-carboxylate is COC(=O)C1=C2NC=CC=C2C=CC=C1.
What is the InChIKey of methyl 1H-cyclohepta[b]pyridine-9-carboxylate?
The InChIKey is YNTUYGJHKJJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-12(14)10-7-3-2-5-9-6-4-8-13-11(9)10/h2-8,13H,1H3.
What are the key properties of methyl 1H-cyclohepta[b]pyridine-9-carboxylate?
methyl 1H-cyclohepta[b]pyridine-9-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-cyclohepta[b]pyridine-9-carboxylate is sourced from PubChem (CID 141202591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).