4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide

C12H12BrClN2O — CID 81003026

IUPAC4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/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)
InChIKeyASKMJAZJVAQGPX-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.38
Rot. Bonds3

About 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide

4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide (PubChem CID 81003026) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
PubChem CID81003026
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/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)
InChIKeyASKMJAZJVAQGPX-UHFFFAOYSA-N
XLogP3.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 81449651
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 124589162
4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
CID 81002442
4-bromo-3-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 80965532
N-(1-cyano-2-methylpropyl)-4-fluorobenzamide
CID 63929792
4-bromo-3-chloro-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 81002884
2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
CID 106501016
4-bromo-3-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 81295056
4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide
CID 81295295
4-bromo-3-chloro-N-[1-(furan-2-yl)ethyl]benzamide
CID 80965940
N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide (CID 81003026) is 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide is CC(C)C(C#N)NC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide?
The InChIKey is ASKMJAZJVAQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/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 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide?
4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide has a molecular weight of 315.60 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide is sourced from PubChem (CID 81003026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).