2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile

C12H11BrClNO — CID 107988493

IUPAC2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H11BrClNO/c1-7(2)9(6-15)12(16)8-3-4-11(14)10(13)5-8/h3-5,7,9H,1-2H3
InChIKeyXOMVRKUHTBSLMB-UHFFFAOYSA-N
MW300.58 g/mol
LogP4.08
Rot. Bonds3

About 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile

2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile (PubChem CID 107988493) has the molecular formula C12H11BrClNO and a molecular weight of 300.58 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
PubChem CID107988493
Molecular FormulaC12H11BrClNO
Molecular Weight300.58 g/mol
Exact Mass298.97
IUPAC Name2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H11BrClNO/c1-7(2)9(6-15)12(16)8-3-4-11(14)10(13)5-8/h3-5,7,9H,1-2H3
InChIKeyXOMVRKUHTBSLMB-UHFFFAOYSA-N
XLogP4.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 83230903
2-(2-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988492
1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione
CID 83230723
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
N-(5-bromo-2-chlorophenyl)-2-cyano-3-methylbutanamide
CID 55132641
1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone
CID 107988714
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
3-bromo-4-chloro-N,N-bis(2-methylpropyl)benzamide
CID 107999335
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile?
The IUPAC name of 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile (CID 107988493) is 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile is CC(C)C(C#N)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile?
The InChIKey is XOMVRKUHTBSLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO/c1-7(2)9(6-15)12(16)8-3-4-11(14)10(13)5-8/h3-5,7,9H,1-2H3.
What are the key properties of 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile?
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile has a molecular weight of 300.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile is sourced from PubChem (CID 107988493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).