3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide

C13H11BrClN3O — CID 113362626

IUPAC3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
SMILESN#CCCN(CCC#N)C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H11BrClN3O/c14-11-5-1-4-10(12(11)15)13(19)18(8-2-6-16)9-3-7-17/h1,4-5H,2-3,8-9H2
InChIKeyJNCWGWRLBPRCEA-UHFFFAOYSA-N
MW340.61 g/mol
LogP3.37
Rot. Bonds5

About 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide

3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide (PubChem CID 113362626) has the molecular formula C13H11BrClN3O and a molecular weight of 340.61 g/mol. Its IUPAC name is 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
PubChem CID113362626
Molecular FormulaC13H11BrClN3O
Molecular Weight340.61 g/mol
Exact Mass338.98
IUPAC Name3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
SMILESN#CCCN(CCC#N)C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H11BrClN3O/c14-11-5-1-4-10(12(11)15)13(19)18(8-2-6-16)9-3-7-17/h1,4-5H,2-3,8-9H2
InChIKeyJNCWGWRLBPRCEA-UHFFFAOYSA-N
XLogP3.37
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
CID 103989186
2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
3-bromo-2-chloro-N,N-diethylbenzamide
CID 103975185
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
CID 113366975
3-bromo-N-butyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 113365401
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790334
2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 61114600
2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423704
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
N,N-bis(2-cyanoethyl)-2-ethoxybenzamide
CID 2207652

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide?
The IUPAC name of 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide (CID 113362626) is 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide.
What is the SMILES notation for 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide?
The canonical SMILES for 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide is N#CCCN(CCC#N)C(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide?
The InChIKey is JNCWGWRLBPRCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O/c14-11-5-1-4-10(12(11)15)13(19)18(8-2-6-16)9-3-7-17/h1,4-5H,2-3,8-9H2.
What are the key properties of 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide?
3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide has a molecular weight of 340.61 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide is sourced from PubChem (CID 113362626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).