3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide

C12H12BrClN2O — CID 104694810

IUPAC3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
SMILESCCC(CC#N)NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H12BrClN2O/c1-2-11(3-4-15)16-12(17)8-5-9(13)7-10(14)6-8/h5-7,11H,2-3H2,1H3,(H,16,17)
InChIKeyKZINSUXNUSNOMP-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.52
Rot. Bonds4

About 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide

3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide (PubChem CID 104694810) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
PubChem CID104694810
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
SMILESCCC(CC#N)NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H12BrClN2O/c1-2-11(3-4-15)16-12(17)8-5-9(13)7-10(14)6-8/h5-7,11H,2-3H2,1H3,(H,16,17)
InChIKeyKZINSUXNUSNOMP-UHFFFAOYSA-N
XLogP3.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 107938291
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
CID 63185622
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3-bromo-5-chlorobenzamide
CID 107940559
N-(1-bromobutan-2-yl)-3,5-dichlorobenzamide
CID 114307803
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
CID 113442307
3-bromo-N-(1-bromopropan-2-yl)-5-chlorobenzamide
CID 107941244
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
3-bromo-N-(4-bromobutan-2-yl)-5-chlorobenzamide
CID 107941338

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide?
The IUPAC name of 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide (CID 104694810) is 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide is CCC(CC#N)NC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide?
The InChIKey is KZINSUXNUSNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-2-11(3-4-15)16-12(17)8-5-9(13)7-10(14)6-8/h5-7,11H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide?
3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide has a molecular weight of 315.60 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide is sourced from PubChem (CID 104694810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).