2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile

C18H12N2O — CID 15598453

IUPAC2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile
SMILESN#CCC1=C(CC#N)c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H12N2O/c19-11-9-13-14(10-12-20)16-6-2-4-8-18(16)21-17-7-3-1-5-15(13)17/h1-8H,9-10H2
InChIKeyBCLRHBNBYQOIIJ-UHFFFAOYSA-N
MW272.31 g/mol
LogP4.53
Rot. Bonds2

About 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile

2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile (PubChem CID 15598453) has the molecular formula C18H12N2O and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile
PubChem CID15598453
Molecular FormulaC18H12N2O
Molecular Weight272.31 g/mol
Exact Mass272.09
IUPAC Name2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile
SMILESN#CCC1=C(CC#N)c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H12N2O/c19-11-9-13-14(10-12-20)16-6-2-4-8-18(16)21-17-7-3-1-5-15(13)17/h1-8H,9-10H2
InChIKeyBCLRHBNBYQOIIJ-UHFFFAOYSA-N
XLogP4.53
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-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-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile?
The IUPAC name of 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile (CID 15598453) is 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile.
What is the SMILES notation for 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile?
The canonical SMILES for 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile is N#CCC1=C(CC#N)c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile?
The InChIKey is BCLRHBNBYQOIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O/c19-11-9-13-14(10-12-20)16-6-2-4-8-18(16)21-17-7-3-1-5-15(13)17/h1-8H,9-10H2.
What are the key properties of 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile?
2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile has a molecular weight of 272.31 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile is sourced from PubChem (CID 15598453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).