4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide

C12H13BrN2O2 — CID 113442307

IUPAC4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H13BrN2O2/c1-2-9(5-6-14)15-12(17)8-3-4-10(13)11(16)7-8/h3-4,7,9,16H,2,5H2,1H3,(H,15,17)
InChIKeyLWWOMAQYXIQPTL-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.58
Rot. Bonds4

About 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide

4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide (PubChem CID 113442307) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
PubChem CID113442307
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H13BrN2O2/c1-2-9(5-6-14)15-12(17)8-3-4-10(13)11(16)7-8/h3-4,7,9,16H,2,5H2,1H3,(H,15,17)
InChIKeyLWWOMAQYXIQPTL-UHFFFAOYSA-N
XLogP2.58
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

4-bromo-N-(1-cyanopropan-2-yl)-3-hydroxybenzamide
CID 103872840
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 104694810
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
CID 63185622
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
4-bromo-3-hydroxy-N-[(2R)-5-methylhexan-2-yl]benzamide
CID 97239157
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide
CID 103956790

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide?
The IUPAC name of 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide (CID 113442307) is 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide.
What is the SMILES notation for 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide?
The canonical SMILES for 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide is CCC(CC#N)NC(=O)c1ccc(Br)c(O)c1.
What is the InChIKey of 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide?
The InChIKey is LWWOMAQYXIQPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-9(5-6-14)15-12(17)8-3-4-10(13)11(16)7-8/h3-4,7,9,16H,2,5H2,1H3,(H,15,17).
What are the key properties of 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide?
4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide has a molecular weight of 297.15 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide is sourced from PubChem (CID 113442307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).