3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile

C10H7BrClNO — CID 118832341

IUPAC3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile
SMILESN#Cc1cc(Br)cc(CC(=O)CCl)c1
InChIInChI=1S/C10H7BrClNO/c11-9-2-7(4-10(14)5-12)1-8(3-9)6-13/h1-3H,4-5H2
InChIKeyCHSFEFROUZDYAB-UHFFFAOYSA-N
MW272.53 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile

3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile (PubChem CID 118832341) has the molecular formula C10H7BrClNO and a molecular weight of 272.53 g/mol. Its IUPAC name is 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile
PubChem CID118832341
Molecular FormulaC10H7BrClNO
Molecular Weight272.53 g/mol
Exact Mass270.94
IUPAC Name3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile
SMILESN#Cc1cc(Br)cc(CC(=O)CCl)c1
InChIInChI=1S/C10H7BrClNO/c11-9-2-7(4-10(14)5-12)1-8(3-9)6-13/h1-3H,4-5H2
InChIKeyCHSFEFROUZDYAB-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one
CID 118815495
2-[3-(3-chloro-2-oxopropyl)-5-cyanophenyl]-2-hydroxyacetic acid
CID 134656617
1-(3-bromo-5-iodophenyl)-3-chloropropan-2-one
CID 130849333
5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
CID 131377751
3-bromo-5-(2-bromoethyl)benzonitrile
CID 174679514
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
3-bromo-5-(3-chloropropanoyl)benzonitrile
CID 130970114
4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
CID 131010229
1-(3-bromo-4-iodophenyl)-3-chloropropan-2-one
CID 118854825
1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one
CID 118832362
5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride
CID 157357363
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile?
The IUPAC name of 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile (CID 118832341) is 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile is N#Cc1cc(Br)cc(CC(=O)CCl)c1.
What is the InChIKey of 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile?
The InChIKey is CHSFEFROUZDYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO/c11-9-2-7(4-10(14)5-12)1-8(3-9)6-13/h1-3H,4-5H2.
What are the key properties of 3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile?
3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile has a molecular weight of 272.53 g/mol, XLogP of 2.67, 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-chloro-2-oxopropyl)benzonitrile is sourced from PubChem (CID 118832341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).