2-(3-bromopropyl)-4-methylbenzonitrile

C11H12BrN — CID 118842216

IUPAC2-(3-bromopropyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(CCCBr)c1
InChIInChI=1S/C11H12BrN/c1-9-4-5-11(8-13)10(7-9)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeySYVQNWXNNVEHMC-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.19
Rot. Bonds3

About 2-(3-bromopropyl)-4-methylbenzonitrile

2-(3-bromopropyl)-4-methylbenzonitrile (PubChem CID 118842216) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 2-(3-bromopropyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-bromopropyl)-4-methylbenzonitrile
PubChem CID118842216
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name2-(3-bromopropyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(CCCBr)c1
InChIInChI=1S/C11H12BrN/c1-9-4-5-11(8-13)10(7-9)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeySYVQNWXNNVEHMC-UHFFFAOYSA-N
XLogP3.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.19
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

4-amino-2-(3-bromopropyl)benzonitrile
CID 131010342
5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
2-ethyl-4-methylbenzonitrile;methane;propane;toluene
CID 159408575
ethane;2-iodo-4-methylbenzonitrile
CID 143801639
methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336
1,2-bis(2-bromoethyl)-4-methylbenzene
CID 54559058
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171892072
[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate
CID 143263241
5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile
CID 135300980
2-bromo-5-methylbenzonitrile
CID 12557201

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-4-methylbenzonitrile?
The IUPAC name of 2-(3-bromopropyl)-4-methylbenzonitrile (CID 118842216) is 2-(3-bromopropyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(3-bromopropyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(3-bromopropyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(CCCBr)c1.
What is the InChIKey of 2-(3-bromopropyl)-4-methylbenzonitrile?
The InChIKey is SYVQNWXNNVEHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-9-4-5-11(8-13)10(7-9)3-2-6-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-(3-bromopropyl)-4-methylbenzonitrile?
2-(3-bromopropyl)-4-methylbenzonitrile has a molecular weight of 238.13 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-4-methylbenzonitrile is sourced from PubChem (CID 118842216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).