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

Benzeneacetonitrile, 4-bromo-
CID 27914
2-Bromobenzonitrile
CID 16272
2-Bromobenzyl cyanide
CID 29625
2,2,4-Trimethyl-4-phenyl-butane-nitrile
CID 156605
2-Bromobenzylidenemalononitrile
CID 17605
o-Bromocumene
CID 23475
2-(2-Bromo-4-fluorophenyl)acetonitrile
CID 826392
(3-Bromophenyl)acetonitrile
CID 36023
3-(4-Bromophenyl)propanenitrile
CID 2735611
4-Bromo-3-methylbenzonitrile
CID 2737494
2-(4-Bromophenyl)propanenitrile
CID 10750927
2-Bromo-5-methylbenzonitrile
CID 12557201

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).