5-(3-bromopropyl)-2-methylbenzonitrile

C11H12BrN — CID 130779201

IUPAC5-(3-bromopropyl)-2-methylbenzonitrile
SMILESCc1ccc(CCCBr)cc1C#N
InChIInChI=1S/C11H12BrN/c1-9-4-5-10(3-2-6-12)7-11(9)8-13/h4-5,7H,2-3,6H2,1H3
InChIKeyPHYXIMTZJWPCAG-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.19
Rot. Bonds3

About 5-(3-bromopropyl)-2-methylbenzonitrile

5-(3-bromopropyl)-2-methylbenzonitrile (PubChem CID 130779201) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 5-(3-bromopropyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(3-bromopropyl)-2-methylbenzonitrile
PubChem CID130779201
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name5-(3-bromopropyl)-2-methylbenzonitrile
SMILESCc1ccc(CCCBr)cc1C#N
InChIInChI=1S/C11H12BrN/c1-9-4-5-10(3-2-6-12)7-11(9)8-13/h4-5,7H,2-3,6H2,1H3
InChIKeyPHYXIMTZJWPCAG-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

5-(3-bromopropyl)-2-sulfanylbenzonitrile
CID 131169291
5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile
CID 135300980
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
4-(3-bromopropyl)-2-methoxy-1-methylbenzene
CID 18626504
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477
(3-cyano-4-methylphenyl)methyl-triphenylphosphanium
CID 88504589
(3-cyano-4-methylphenyl)methyl methanesulfonate
CID 118961989
2-bromo-5-(3-chloropropyl)benzonitrile
CID 119018079
4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropyl)-2-methylbenzonitrile?
The IUPAC name of 5-(3-bromopropyl)-2-methylbenzonitrile (CID 130779201) is 5-(3-bromopropyl)-2-methylbenzonitrile.
What is the SMILES notation for 5-(3-bromopropyl)-2-methylbenzonitrile?
The canonical SMILES for 5-(3-bromopropyl)-2-methylbenzonitrile is Cc1ccc(CCCBr)cc1C#N.
What is the InChIKey of 5-(3-bromopropyl)-2-methylbenzonitrile?
The InChIKey is PHYXIMTZJWPCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-9-4-5-10(3-2-6-12)7-11(9)8-13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-(3-bromopropyl)-2-methylbenzonitrile?
5-(3-bromopropyl)-2-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 5-(3-bromopropyl)-2-methylbenzonitrile is sourced from PubChem (CID 130779201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).