4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile

C11H12N2 — CID 90042649

IUPAC4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#CC1C=NC2C=CC=CCC2C1
InChIInChI=1S/C11H12N2/c12-7-9-6-10-4-2-1-3-5-11(10)13-8-9/h1-3,5,8-11H,4,6H2
InChIKeyDPLVUMPNYARQFW-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.10
Rot. Bonds

About 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile

4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 90042649) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID90042649
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#CC1C=NC2C=CC=CCC2C1
InChIInChI=1S/C11H12N2/c12-7-9-6-10-4-2-1-3-5-11(10)13-8-9/h1-3,5,8-11H,4,6H2
InChIKeyDPLVUMPNYARQFW-UHFFFAOYSA-N
XLogP2.10
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-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 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile (CID 90042649) is 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile is N#CC1C=NC2C=CC=CCC2C1.
What is the InChIKey of 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is DPLVUMPNYARQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-7-9-6-10-4-2-1-3-5-11(10)13-8-9/h1-3,5,8-11H,4,6H2.
What are the key properties of 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile?
4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 90042649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).