5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile

C14H12BrN — CID 172814310

IUPAC5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C#N)CC(Br)=CC=C1c1ccccc1
InChIInChI=1S/C14H12BrN/c1-14(10-16)9-12(15)7-8-13(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeySPLIOUUYYCGFQP-UHFFFAOYSA-N
MW274.16 g/mol
LogP4.28
Rot. Bonds1

About 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile

5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 172814310) has the molecular formula C14H12BrN and a molecular weight of 274.16 g/mol. Its IUPAC name is 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID172814310
Molecular FormulaC14H12BrN
Molecular Weight274.16 g/mol
Exact Mass273.02
IUPAC Name5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C#N)CC(Br)=CC=C1c1ccccc1
InChIInChI=1S/C14H12BrN/c1-14(10-16)9-12(15)7-8-13(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeySPLIOUUYYCGFQP-UHFFFAOYSA-N
XLogP4.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile 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 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 172814310) is 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile is CC1(C#N)CC(Br)=CC=C1c1ccccc1.
What is the InChIKey of 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is SPLIOUUYYCGFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN/c1-14(10-16)9-12(15)7-8-13(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 274.16 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 172814310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).