4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide

C12H12BrClN2O — CID 80998085

IUPAC4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/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)
InChIKeyBSPGGIKTRBXEPC-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.52
Rot. Bonds3

About 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide

4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide (PubChem CID 80998085) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
PubChem CID80998085
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/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)
InChIKeyBSPGGIKTRBXEPC-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 81307457
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
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
3-bromo-N-(2-cyanobutan-2-yl)thiophene-2-carboxamide
CID 55220476
N-(4-bromo-3-chlorophenyl)-2-cyano-2-methylpropanamide
CID 103824740

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide (CID 80998085) is 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide is CCC(C)(C#N)NC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide?
The InChIKey is BSPGGIKTRBXEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/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 4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide?
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide has a molecular weight of 315.60 g/mol, XLogP of 3.52, 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-(2-cyanobutan-2-yl)benzamide is sourced from PubChem (CID 80998085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).