2-bromo-5-(3-chloropropyl)benzonitrile

C10H9BrClN — CID 119018079

IUPAC2-bromo-5-(3-chloropropyl)benzonitrile
SMILESN#Cc1cc(CCCCl)ccc1Br
InChIInChI=1S/C10H9BrClN/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h3-4,6H,1-2,5H2
InChIKeyUSIRCXMBMUMCBB-UHFFFAOYSA-N
MW258.55 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-5-(3-chloropropyl)benzonitrile

2-bromo-5-(3-chloropropyl)benzonitrile (PubChem CID 119018079) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 2-bromo-5-(3-chloropropyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(3-chloropropyl)benzonitrile
PubChem CID119018079
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name2-bromo-5-(3-chloropropyl)benzonitrile
SMILESN#Cc1cc(CCCCl)ccc1Br
InChIInChI=1S/C10H9BrClN/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h3-4,6H,1-2,5H2
InChIKeyUSIRCXMBMUMCBB-UHFFFAOYSA-N
XLogP3.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.49
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-5-(2-hydroxyethyl)benzonitrile
CID 90155852
2-bromo-4-(3-chloropropyl)-1-iodobenzene
CID 119011604
2-bromo-4-(3-chloropropyl)-1-methylbenzene
CID 53416639
1-bromo-4-(3-chloropropyl)-2-(difluoromethoxy)benzene
CID 134619284
5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
5-(3-bromopropyl)-2-sulfanylbenzonitrile
CID 131169291
2-bromo-4-(2-hydroxyethyl)benzonitrile
CID 67514555
2-bromo-5-methylbenzonitrile
CID 12557201
2-bromo-5-(dibromomethyl)benzonitrile
CID 134458938
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
CID 134627858
5-decyl-2-hydroxybenzonitrile
CID 21246706

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-chloropropyl)benzonitrile?
The IUPAC name of 2-bromo-5-(3-chloropropyl)benzonitrile (CID 119018079) is 2-bromo-5-(3-chloropropyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(3-chloropropyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(3-chloropropyl)benzonitrile is N#Cc1cc(CCCCl)ccc1Br.
What is the InChIKey of 2-bromo-5-(3-chloropropyl)benzonitrile?
The InChIKey is USIRCXMBMUMCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h3-4,6H,1-2,5H2.
What are the key properties of 2-bromo-5-(3-chloropropyl)benzonitrile?
2-bromo-5-(3-chloropropyl)benzonitrile has a molecular weight of 258.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-chloropropyl)benzonitrile is sourced from PubChem (CID 119018079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).