3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide

C12H13BrN2O — CID 71865591

IUPAC3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)C#N)cc1Br
InChIInChI=1S/C12H13BrN2O/c1-8-4-5-9(6-10(8)13)11(16)15-12(2,3)7-14/h4-6H,1-3H3,(H,15,16)
InChIKeyUPHZQDGHCWVOMG-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.79
Rot. Bonds2

About 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide

3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide (PubChem CID 71865591) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
PubChem CID71865591
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)C#N)cc1Br
InChIInChI=1S/C12H13BrN2O/c1-8-4-5-9(6-10(8)13)11(16)15-12(2,3)7-14/h4-6H,1-3H3,(H,15,16)
InChIKeyUPHZQDGHCWVOMG-UHFFFAOYSA-N
XLogP2.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanopropan-2-yl)-4-hydroxy-3-methylbenzamide
CID 103957007
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 81362189
2-bromo-N-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 103755270
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
CID 114303771
N-(2-cyanopropan-2-yl)-4-fluorobenzamide
CID 60966958
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide
CID 112731227
N-(2-cyanopropan-2-yl)-4-ethylbenzamide
CID 60967523
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
N-(2-cyanopropan-2-yl)-5-methylthiophene-3-carboxamide
CID 131115004
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-3-bromo-4-methylbenzamide
CID 81476900

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide (CID 71865591) is 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)(C)C#N)cc1Br.
What is the InChIKey of 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide?
The InChIKey is UPHZQDGHCWVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8-4-5-9(6-10(8)13)11(16)15-12(2,3)7-14/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide?
3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide has a molecular weight of 281.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 71865591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).