5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide

C13H15BrN2O — CID 65308104

IUPAC5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H15BrN2O/c1-3-11(6-7-15)16-13(17)12-8-10(14)5-4-9(12)2/h4-5,8,11H,3,6H2,1-2H3,(H,16,17)
InChIKeyINZGBMOMKHNIOY-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.18
Rot. Bonds4

About 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide

5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide (PubChem CID 65308104) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
PubChem CID65308104
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H15BrN2O/c1-3-11(6-7-15)16-13(17)12-8-10(14)5-4-9(12)2/h4-5,8,11H,3,6H2,1-2H3,(H,16,17)
InChIKeyINZGBMOMKHNIOY-UHFFFAOYSA-N
XLogP3.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
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CID 65311170
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
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N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
CID 65307660
5-bromo-2-hydroxy-N-pentan-3-ylbenzamide
CID 103600405
N-(1-cyanobutan-2-yl)-2-methoxy-5-methylbenzamide
CID 62647253
2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide
CID 104694857
2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 55179032
3-bromo-N-(1-cyanobutan-2-yl)-2-methoxy-6-methylbenzamide
CID 126817143

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide (CID 65308104) is 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide is CCC(CC#N)NC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide?
The InChIKey is INZGBMOMKHNIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-3-11(6-7-15)16-13(17)12-8-10(14)5-4-9(12)2/h4-5,8,11H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide?
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide has a molecular weight of 295.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 65308104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).