2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile

C12H11Cl2NO — CID 61314177

IUPAC2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO/c1-7(2)8(6-15)12(16)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3
InChIKeyZCTSWKYCTIDQKL-UHFFFAOYSA-N
MW256.13 g/mol
LogP3.97
Rot. Bonds3

About 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile

2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile (PubChem CID 61314177) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
PubChem CID61314177
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO/c1-7(2)8(6-15)12(16)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3
InChIKeyZCTSWKYCTIDQKL-UHFFFAOYSA-N
XLogP3.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
CID 61311256
2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
CID 65434987
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493
4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79415015
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
2-(2-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988492
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
1-(2,6-dichlorophenyl)-2-methylpentane-1,4-dione
CID 64706690
N,N-bis[(2R)-butan-2-yl]-2,6-dichlorobenzamide
CID 903787
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile?
The IUPAC name of 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile (CID 61314177) is 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile is CC(C)C(C#N)C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile?
The InChIKey is ZCTSWKYCTIDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c1-7(2)8(6-15)12(16)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3.
What are the key properties of 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile?
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile has a molecular weight of 256.13 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile is sourced from PubChem (CID 61314177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).