2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile

C12H18N4 — CID 66119034

IUPAC2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile
SMILESCn1cncc1C(C#N)N1CCCCCC1
InChIInChI=1S/C12H18N4/c1-15-10-14-9-12(15)11(8-13)16-6-4-2-3-5-7-16/h9-11H,2-7H2,1H3
InChIKeyQSQDWWQXMLXVDQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.86
Rot. Bonds2

About 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile

2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile (PubChem CID 66119034) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile
PubChem CID66119034
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile
SMILESCn1cncc1C(C#N)N1CCCCCC1
InChIInChI=1S/C12H18N4/c1-15-10-14-9-12(15)11(8-13)16-6-4-2-3-5-7-16/h9-11H,2-7H2,1H3
InChIKeyQSQDWWQXMLXVDQ-UHFFFAOYSA-N
XLogP1.86
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile 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 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile (CID 66119034) is 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile is Cn1cncc1C(C#N)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile?
The InChIKey is QSQDWWQXMLXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-15-10-14-9-12(15)11(8-13)16-6-4-2-3-5-7-16/h9-11H,2-7H2,1H3.
What are the key properties of 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile?
2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 66119034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).