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

C10H7Br2NO — CID 118824689

IUPAC2-bromo-5-(3-bromopropanoyl)benzonitrile
SMILESN#Cc1cc(C(=O)CCBr)ccc1Br
InChIInChI=1S/C10H7Br2NO/c11-4-3-10(14)7-1-2-9(12)8(5-7)6-13/h1-2,5H,3-4H2
InChIKeyAKBYCPPBZDLOLC-UHFFFAOYSA-N
MW316.98 g/mol
LogP3.29
Rot. Bonds3

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

2-bromo-5-(3-bromopropanoyl)benzonitrile (PubChem CID 118824689) has the molecular formula C10H7Br2NO and a molecular weight of 316.98 g/mol. Its IUPAC name is 2-bromo-5-(3-bromopropanoyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(3-bromopropanoyl)benzonitrile
PubChem CID118824689
Molecular FormulaC10H7Br2NO
Molecular Weight316.98 g/mol
Exact Mass314.89
IUPAC Name2-bromo-5-(3-bromopropanoyl)benzonitrile
SMILESN#Cc1cc(C(=O)CCBr)ccc1Br
InChIInChI=1S/C10H7Br2NO/c11-4-3-10(14)7-1-2-9(12)8(5-7)6-13/h1-2,5H,3-4H2
InChIKeyAKBYCPPBZDLOLC-UHFFFAOYSA-N
XLogP3.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.98
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(3-bromopropanoyl)benzonitrile
CID 118802019
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
3-(3-bromopropanoyl)benzonitrile
CID 91338411
2-bromo-5-(2-methylpropanoyl)benzonitrile
CID 145269853
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
4-bromo-3-(3-bromopropanoyl)benzoic acid
CID 134627848
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
CID 134624843
3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 130777647
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-bromopropanoyl)benzonitrile?
The IUPAC name of 2-bromo-5-(3-bromopropanoyl)benzonitrile (CID 118824689) is 2-bromo-5-(3-bromopropanoyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(3-bromopropanoyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(3-bromopropanoyl)benzonitrile is N#Cc1cc(C(=O)CCBr)ccc1Br.
What is the InChIKey of 2-bromo-5-(3-bromopropanoyl)benzonitrile?
The InChIKey is AKBYCPPBZDLOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2NO/c11-4-3-10(14)7-1-2-9(12)8(5-7)6-13/h1-2,5H,3-4H2.
What are the key properties of 2-bromo-5-(3-bromopropanoyl)benzonitrile?
2-bromo-5-(3-bromopropanoyl)benzonitrile has a molecular weight of 316.98 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-bromopropanoyl)benzonitrile is sourced from PubChem (CID 118824689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).