3-bromo-5-(3-chloropropanoyl)benzonitrile

C10H7BrClNO — CID 130970114

IUPAC3-bromo-5-(3-chloropropanoyl)benzonitrile
SMILESN#Cc1cc(Br)cc(C(=O)CCCl)c1
InChIInChI=1S/C10H7BrClNO/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5H,1-2H2
InChIKeyLFLHBKSOCCHNIL-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.13
Rot. Bonds3

About 3-bromo-5-(3-chloropropanoyl)benzonitrile

3-bromo-5-(3-chloropropanoyl)benzonitrile (PubChem CID 130970114) has the molecular formula C10H7BrClNO and a molecular weight of 272.53 g/mol. Its IUPAC name is 3-bromo-5-(3-chloropropanoyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-chloropropanoyl)benzonitrile
PubChem CID130970114
Molecular FormulaC10H7BrClNO
Molecular Weight272.53 g/mol
Exact Mass270.94
IUPAC Name3-bromo-5-(3-chloropropanoyl)benzonitrile
SMILESN#Cc1cc(Br)cc(C(=O)CCCl)c1
InChIInChI=1S/C10H7BrClNO/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5H,1-2H2
InChIKeyLFLHBKSOCCHNIL-UHFFFAOYSA-N
XLogP3.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chloropropanoyl)benzonitrile?
The IUPAC name of 3-bromo-5-(3-chloropropanoyl)benzonitrile (CID 130970114) is 3-bromo-5-(3-chloropropanoyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-chloropropanoyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-chloropropanoyl)benzonitrile is N#Cc1cc(Br)cc(C(=O)CCCl)c1.
What is the InChIKey of 3-bromo-5-(3-chloropropanoyl)benzonitrile?
The InChIKey is LFLHBKSOCCHNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5H,1-2H2.
What are the key properties of 3-bromo-5-(3-chloropropanoyl)benzonitrile?
3-bromo-5-(3-chloropropanoyl)benzonitrile has a molecular weight of 272.53 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-chloropropanoyl)benzonitrile is sourced from PubChem (CID 130970114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).