3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide

C12H12Cl2N2O — CID 51089519

IUPAC3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O/c1-3-12(2,7-15)16-11(17)8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyHLDAIYAWKLLPDE-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.42
Rot. Bonds3

About 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide

3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide (PubChem CID 51089519) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
PubChem CID51089519
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O/c1-3-12(2,7-15)16-11(17)8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyHLDAIYAWKLLPDE-UHFFFAOYSA-N
XLogP3.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
N-(2-cyanobutan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103764912
N-(2-cyanobutan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 62401437
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737
4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide
CID 113347503
N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
CID 113244762
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
CID 80998996
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide?
The IUPAC name of 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide (CID 51089519) is 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide?
The canonical SMILES for 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide is CCC(C)(C#N)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide?
The InChIKey is HLDAIYAWKLLPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-3-12(2,7-15)16-11(17)8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide?
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide has a molecular weight of 271.15 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide is sourced from PubChem (CID 51089519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).