4-bromo-3-chloro-N-(2-cyanopropyl)benzamide

C11H10BrClN2O — CID 81002442

IUPAC4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
SMILESCC(C#N)CNC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H10BrClN2O/c1-7(5-14)6-15-11(16)8-2-3-9(12)10(13)4-8/h2-4,7H,6H2,1H3,(H,15,16)
InChIKeyJTESGAJFQLYFKM-UHFFFAOYSA-N
MW301.57 g/mol
LogP2.99
Rot. Bonds3

About 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide

4-bromo-3-chloro-N-(2-cyanopropyl)benzamide (PubChem CID 81002442) has the molecular formula C11H10BrClN2O and a molecular weight of 301.57 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
PubChem CID81002442
Molecular FormulaC11H10BrClN2O
Molecular Weight301.57 g/mol
Exact Mass299.97
IUPAC Name4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
SMILESCC(C#N)CNC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H10BrClN2O/c1-7(5-14)6-15-11(16)8-2-3-9(12)10(13)4-8/h2-4,7H,6H2,1H3,(H,15,16)
InChIKeyJTESGAJFQLYFKM-UHFFFAOYSA-N
XLogP2.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2-cyanopropyl)-3-methylbenzamide
CID 112699238
4-chloro-N-(2-cyanopropyl)-3-fluorobenzamide
CID 103876454
4-bromo-3-chloro-N-(3-chloro-2-methylpropyl)benzamide
CID 114302596
4-bromo-3-chloro-N-(2-methylbutyl)benzamide
CID 81308083
4-amino-3,5-dichloro-N-(2-cyanopropyl)benzamide
CID 82833436
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
CID 81003026
4-bromo-3-chloro-N-(2-piperidin-1-ylpropyl)benzamide
CID 80973531
4-bromo-3-chloro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103773770
N-(3-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81295761
N-(2-cyanopropyl)-3-hydroxy-4-iodobenzamide
CID 104628357
4-bromo-3-chloro-N-(2,3-dimethoxypropyl)benzamide
CID 113368724

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide (CID 81002442) is 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide is CC(C#N)CNC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide?
The InChIKey is JTESGAJFQLYFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O/c1-7(5-14)6-15-11(16)8-2-3-9(12)10(13)4-8/h2-4,7H,6H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide?
4-bromo-3-chloro-N-(2-cyanopropyl)benzamide has a molecular weight of 301.57 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(2-cyanopropyl)benzamide is sourced from PubChem (CID 81002442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).