3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile

C10H7BrClNO — CID 107955073

IUPAC3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H7BrClNO/c1-6(5-13)10(14)7-2-8(11)4-9(12)3-7/h2-4,6H,1H3
InChIKeyZNDAIQFIKRMALJ-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.44
Rot. Bonds2

About 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile

3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile (PubChem CID 107955073) has the molecular formula C10H7BrClNO and a molecular weight of 272.53 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
PubChem CID107955073
Molecular FormulaC10H7BrClNO
Molecular Weight272.53 g/mol
Exact Mass270.94
IUPAC Name3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H7BrClNO/c1-6(5-13)10(14)7-2-8(11)4-9(12)3-7/h2-4,6H,1H3
InChIKeyZNDAIQFIKRMALJ-UHFFFAOYSA-N
XLogP3.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-5-chlorophenyl)-2-methylpropan-1-one
CID 103942633
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
CID 98041795
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile
CID 115354060
1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107944782
1-(3-bromo-5-chlorophenyl)-2-pyridin-4-ylpropan-1-one
CID 107957027
3-bromo-5-chlorobenzoyl chloride
CID 50998129
3-bromo-5-chloro-N-(2,3-dimethylbutyl)benzamide
CID 107952489

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile (CID 107955073) is 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile?
The InChIKey is ZNDAIQFIKRMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO/c1-6(5-13)10(14)7-2-8(11)4-9(12)3-7/h2-4,6H,1H3.
What are the key properties of 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile?
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile has a molecular weight of 272.53 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 107955073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).