3-(2-bromophenyl)-3,4-dimethylpentanenitrile

C13H16BrN — CID 54075785

IUPAC3-(2-bromophenyl)-3,4-dimethylpentanenitrile
SMILESCC(C)C(C)(CC#N)c1ccccc1Br
InChIInChI=1S/C13H16BrN/c1-10(2)13(3,8-9-15)11-6-4-5-7-12(11)14/h4-7,10H,8H2,1-3H3
InChIKeyMJONAJYUPPGZJI-UHFFFAOYSA-N
MW266.18 g/mol
LogP4.28
Rot. Bonds3

About 3-(2-bromophenyl)-3,4-dimethylpentanenitrile

3-(2-bromophenyl)-3,4-dimethylpentanenitrile (PubChem CID 54075785) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3,4-dimethylpentanenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)-3,4-dimethylpentanenitrile
PubChem CID54075785
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name3-(2-bromophenyl)-3,4-dimethylpentanenitrile
SMILESCC(C)C(C)(CC#N)c1ccccc1Br
InChIInChI=1S/C13H16BrN/c1-10(2)13(3,8-9-15)11-6-4-5-7-12(11)14/h4-7,10H,8H2,1-3H3
InChIKeyMJONAJYUPPGZJI-UHFFFAOYSA-N
XLogP4.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254745
2-(2-bromophenyl)-2-(ethylamino)propanenitrile
CID 46398475
2-(2-bromophenyl)-3-methylpentan-2-amine
CID 79444116
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
2-(2-bromophenyl)-6-methylheptan-2-ol
CID 83157247
2-(2-bromophenyl)-3-methylhexan-2-amine
CID 107892316
2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70243653
2-bromo-6-tert-butylbenzonitrile
CID 143732511
1-bromo-2-[2-(2-methylpropoxymethoxy)propan-2-yl]benzene
CID 86125924
1-bromo-2-[1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-yl]benzene
CID 102722973
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
1-bromo-2-(1,1-difluoropropyl)benzene
CID 116841343

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-3,4-dimethylpentanenitrile?
The IUPAC name of 3-(2-bromophenyl)-3,4-dimethylpentanenitrile (CID 54075785) is 3-(2-bromophenyl)-3,4-dimethylpentanenitrile.
What is the SMILES notation for 3-(2-bromophenyl)-3,4-dimethylpentanenitrile?
The canonical SMILES for 3-(2-bromophenyl)-3,4-dimethylpentanenitrile is CC(C)C(C)(CC#N)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-3,4-dimethylpentanenitrile?
The InChIKey is MJONAJYUPPGZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-10(2)13(3,8-9-15)11-6-4-5-7-12(11)14/h4-7,10H,8H2,1-3H3.
What are the key properties of 3-(2-bromophenyl)-3,4-dimethylpentanenitrile?
3-(2-bromophenyl)-3,4-dimethylpentanenitrile has a molecular weight of 266.18 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-3,4-dimethylpentanenitrile is sourced from PubChem (CID 54075785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).