4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide

C12H12BrClN2O — CID 62646522

IUPAC4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
SMILESCCC(CC#N)NC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O/c1-2-9(5-6-15)16-12(17)10-4-3-8(13)7-11(10)14/h3-4,7,9H,2,5H2,1H3,(H,16,17)
InChIKeyMJRPQITZUZYUNH-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.52
Rot. Bonds4

About 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide

4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide (PubChem CID 62646522) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
PubChem CID62646522
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
SMILESCCC(CC#N)NC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O/c1-2-9(5-6-15)16-12(17)10-4-3-8(13)7-11(10)14/h3-4,7,9H,2,5H2,1H3,(H,16,17)
InChIKeyMJRPQITZUZYUNH-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

4-bromo-2-chloro-N-(1-cyanopropyl)benzamide
CID 61119482
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 55179032
2,3-dichloro-N-(1-cyanobutan-2-yl)benzamide
CID 55101832
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)-2,4-dimethylbenzamide
CID 62646698
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide?
The IUPAC name of 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide (CID 62646522) is 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide?
The canonical SMILES for 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide is CCC(CC#N)NC(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide?
The InChIKey is MJRPQITZUZYUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-2-9(5-6-15)16-12(17)10-4-3-8(13)7-11(10)14/h3-4,7,9H,2,5H2,1H3,(H,16,17).
What are the key properties of 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide?
4-bromo-2-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 4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide is sourced from PubChem (CID 62646522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).