5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide

C12H13BrN2O2 — CID 113339798

IUPAC5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H13BrN2O2/c1-3-12(2,7-14)15-11(17)9-6-8(13)4-5-10(9)16/h4-6,16H,3H2,1-2H3,(H,15,17)
InChIKeyKTCXPXOXQJAUNL-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.58
Rot. Bonds3

About 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide

5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide (PubChem CID 113339798) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide
PubChem CID113339798
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H13BrN2O2/c1-3-12(2,7-14)15-11(17)9-6-8(13)4-5-10(9)16/h4-6,16H,3H2,1-2H3,(H,15,17)
InChIKeyKTCXPXOXQJAUNL-UHFFFAOYSA-N
XLogP2.58
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanobutan-2-yl)-2,5-dihydroxybenzamide
CID 107721985
5-bromo-2-hydroxy-N-(3-methylpentan-3-yl)benzamide
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5-bromo-N-(1-bromo-2-methylbutan-2-yl)-2-hydroxybenzamide
CID 107730428
5-bromo-N-(1-bromo-2-methylpropan-2-yl)-2-hydroxybenzamide
CID 107730406
4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide
CID 75439807
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
methyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylpentanoate
CID 112822198
N-(1-amino-2,4-dimethylpentan-2-yl)-5-bromo-2-hydroxybenzamide
CID 104872338
N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 61120957
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
N-(2-cyanobutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 61119582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide (CID 113339798) is 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide is CCC(C)(C#N)NC(=O)c1cc(Br)ccc1O.
What is the InChIKey of 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide?
The InChIKey is KTCXPXOXQJAUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-12(2,7-14)15-11(17)9-6-8(13)4-5-10(9)16/h4-6,16H,3H2,1-2H3,(H,15,17).
What are the key properties of 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide?
5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide has a molecular weight of 297.15 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide is sourced from PubChem (CID 113339798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).