3-benzazocine-10-carbonitrile

C12H8N2 — CID 91366780

IUPAC3-benzazocine-10-carbonitrile
SMILESN#Cc1cccc2c1=C/C=N\C=CC=2
InChIInChI=1S/C12H8N2/c13-9-11-4-1-3-10-5-2-7-14-8-6-12(10)11/h1-8H/b5-2?,7-2?,8-6?,10-5?,12-6?,14-7?,14-8-
InChIKeyOBZZDZAHIPRNFQ-FWANRPOESA-N
MW180.21 g/mol
LogP0.72
Rot. Bonds

About 3-benzazocine-10-carbonitrile

3-benzazocine-10-carbonitrile (PubChem CID 91366780) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-benzazocine-10-carbonitrile.

Molecular Properties

Compound Name3-benzazocine-10-carbonitrile
PubChem CID91366780
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name3-benzazocine-10-carbonitrile
SMILESN#Cc1cccc2c1=C/C=N\C=CC=2
InChIInChI=1S/C12H8N2/c13-9-11-4-1-3-10-5-2-7-14-8-6-12(10)11/h1-8H/b5-2?,7-2?,8-6?,10-5?,12-6?,14-7?,14-8-
InChIKeyOBZZDZAHIPRNFQ-FWANRPOESA-N
XLogP0.72
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzazocine-10-carbonitrile?
The IUPAC name of 3-benzazocine-10-carbonitrile (CID 91366780) is 3-benzazocine-10-carbonitrile.
What is the SMILES notation for 3-benzazocine-10-carbonitrile?
The canonical SMILES for 3-benzazocine-10-carbonitrile is N#Cc1cccc2c1=C/C=N\C=CC=2.
What is the InChIKey of 3-benzazocine-10-carbonitrile?
The InChIKey is OBZZDZAHIPRNFQ-FWANRPOESA-N. The full InChI is InChI=1S/C12H8N2/c13-9-11-4-1-3-10-5-2-7-14-8-6-12(10)11/h1-8H/b5-2?,7-2?,8-6?,10-5?,12-6?,14-7?,14-8-.
What are the key properties of 3-benzazocine-10-carbonitrile?
3-benzazocine-10-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzazocine-10-carbonitrile is sourced from PubChem (CID 91366780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).