2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile

C11H12N2 — CID 84654427

IUPAC2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile
SMILESN#Cc1cccc2c1CCCCN2
InChIInChI=1S/C11H12N2/c12-8-9-4-3-6-11-10(9)5-1-2-7-13-11/h3-4,6,13H,1-2,5,7H2
InChIKeyVWKGMPBHRIQSSS-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.31
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile

2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile (PubChem CID 84654427) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile
PubChem CID84654427
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile
SMILESN#Cc1cccc2c1CCCCN2
InChIInChI=1S/C11H12N2/c12-8-9-4-3-6-11-10(9)5-1-2-7-13-11/h3-4,6,13H,1-2,5,7H2
InChIKeyVWKGMPBHRIQSSS-UHFFFAOYSA-N
XLogP2.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile (CID 84654427) is 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile is N#Cc1cccc2c1CCCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile?
The InChIKey is VWKGMPBHRIQSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-8-9-4-3-6-11-10(9)5-1-2-7-13-11/h3-4,6,13H,1-2,5,7H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile?
2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile is sourced from PubChem (CID 84654427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).