3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile

C10H9BrClN — CID 82054686

IUPAC3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile
SMILESCc1ccc(CC(Cl)C#N)cc1Br
InChIInChI=1S/C10H9BrClN/c1-7-2-3-8(5-10(7)11)4-9(12)6-13/h2-3,5,9H,4H2,1H3
InChIKeyNRXANFFGOKXVRT-UHFFFAOYSA-N
MW258.55 g/mol
LogP3.43
Rot. Bonds2

About 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile

3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile (PubChem CID 82054686) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile
PubChem CID82054686
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile
SMILESCc1ccc(CC(Cl)C#N)cc1Br
InChIInChI=1S/C10H9BrClN/c1-7-2-3-8(5-10(7)11)4-9(12)6-13/h2-3,5,9H,4H2,1H3
InChIKeyNRXANFFGOKXVRT-UHFFFAOYSA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-4-methylbenzonitrile
CID 820802
3-Bromo-4-methylbenzonitrile
CID 14004840
1-Bromo-3-(chloromethyl)-2-methylbenzene
CID 20072359
2-(3-Bromo-4-methylphenyl)acetonitrile
CID 53982577
1-Bromo-2-(1-chloroethyl)benzene
CID 12229335
1-Bromo-2-(chloromethyl)-3-methylbenzene
CID 18357434
1-Bromo-3-(1-chloroethyl)benzene
CID 20361923
4-Bromo-3-(chloromethyl)benzonitrile
CID 64768591
2-Bromo-4-ethylbenzonitrile
CID 68981433
2-Bromo-3,4-dimethylbenzonitrile
CID 131324327
2-Bromo-4-(trifluoromethyl)phenylacetonitrile
CID 2778436
2-(3-Bromo-4-(trifluoromethyl)phenyl)acetonitrile
CID 71744221

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile (CID 82054686) is 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile is Cc1ccc(CC(Cl)C#N)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile?
The InChIKey is NRXANFFGOKXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c1-7-2-3-8(5-10(7)11)4-9(12)6-13/h2-3,5,9H,4H2,1H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile?
3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile has a molecular weight of 258.55 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile is sourced from PubChem (CID 82054686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).