2-(1-benzazepin-1-yl)acetonitrile

C12H10N2 — CID 154445633

IUPAC2-(1-benzazepin-1-yl)acetonitrile
SMILESN#CCN1C=CC=Cc2ccccc21
InChIInChI=1S/C12H10N2/c13-8-10-14-9-4-3-6-11-5-1-2-7-12(11)14/h1-7,9H,10H2
InChIKeyKYSMFYZVTTXWGZ-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.56
Rot. Bonds1

About 2-(1-benzazepin-1-yl)acetonitrile

2-(1-benzazepin-1-yl)acetonitrile (PubChem CID 154445633) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(1-benzazepin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzazepin-1-yl)acetonitrile
PubChem CID154445633
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-(1-benzazepin-1-yl)acetonitrile
SMILESN#CCN1C=CC=Cc2ccccc21
InChIInChI=1S/C12H10N2/c13-8-10-14-9-4-3-6-11-5-1-2-7-12(11)14/h1-7,9H,10H2
InChIKeyKYSMFYZVTTXWGZ-UHFFFAOYSA-N
XLogP2.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzazepin-1-yl)acetonitrile?
The IUPAC name of 2-(1-benzazepin-1-yl)acetonitrile (CID 154445633) is 2-(1-benzazepin-1-yl)acetonitrile.
What is the SMILES notation for 2-(1-benzazepin-1-yl)acetonitrile?
The canonical SMILES for 2-(1-benzazepin-1-yl)acetonitrile is N#CCN1C=CC=Cc2ccccc21.
What is the InChIKey of 2-(1-benzazepin-1-yl)acetonitrile?
The InChIKey is KYSMFYZVTTXWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c13-8-10-14-9-4-3-6-11-5-1-2-7-12(11)14/h1-7,9H,10H2.
What are the key properties of 2-(1-benzazepin-1-yl)acetonitrile?
2-(1-benzazepin-1-yl)acetonitrile has a molecular weight of 182.23 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzazepin-1-yl)acetonitrile is sourced from PubChem (CID 154445633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).