3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide

C12H12Cl2N2O — CID 63928748

IUPAC3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O/c1-7(2)11(6-15)16-12(17)8-3-4-9(13)10(14)5-8/h3-5,7,11H,1-2H3,(H,16,17)
InChIKeyWKXQGFUMVMRBOZ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.27
Rot. Bonds3

About 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide

3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide (PubChem CID 63928748) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
PubChem CID63928748
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O/c1-7(2)11(6-15)16-12(17)8-3-4-9(13)10(14)5-8/h3-5,7,11H,1-2H3,(H,16,17)
InChIKeyWKXQGFUMVMRBOZ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
CID 81003026
2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
CID 106501016
N-(1-cyano-2-methylpropyl)-4-fluorobenzamide
CID 63929792
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 81449651
N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
N-(1-cyano-2-methylpropyl)-3,5-dimethoxybenzamide
CID 63931261
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide?
The IUPAC name of 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide (CID 63928748) is 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide?
The canonical SMILES for 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide is CC(C)C(C#N)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide?
The InChIKey is WKXQGFUMVMRBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-7(2)11(6-15)16-12(17)8-3-4-9(13)10(14)5-8/h3-5,7,11H,1-2H3,(H,16,17).
What are the key properties of 3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide?
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide has a molecular weight of 271.15 g/mol, XLogP of 3.27, 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-(1-cyano-2-methylpropyl)benzamide is sourced from PubChem (CID 63928748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).