4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile

C10H12N2 — CID 175632079

IUPAC4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile
SMILESN#CC1C=CC=C(CCN)C=C1
InChIInChI=1S/C10H12N2/c11-7-6-9-2-1-3-10(8-12)5-4-9/h1-5,10H,6-7,11H2
InChIKeyIBISOQKTMZTXOA-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.53
Rot. Bonds2

About 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile

4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile (PubChem CID 175632079) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile
PubChem CID175632079
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile
SMILESN#CC1C=CC=C(CCN)C=C1
InChIInChI=1S/C10H12N2/c11-7-6-9-2-1-3-10(8-12)5-4-9/h1-5,10H,6-7,11H2
InChIKeyIBISOQKTMZTXOA-UHFFFAOYSA-N
XLogP1.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-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-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile?
The IUPAC name of 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile (CID 175632079) is 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile.
What is the SMILES notation for 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile?
The canonical SMILES for 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile is N#CC1C=CC=C(CCN)C=C1.
What is the InChIKey of 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile?
The InChIKey is IBISOQKTMZTXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c11-7-6-9-2-1-3-10(8-12)5-4-9/h1-5,10H,6-7,11H2.
What are the key properties of 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile?
4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile has a molecular weight of 160.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile is sourced from PubChem (CID 175632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).