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

C13H12ClN3O — CID 521802

IUPAC2-chloro-N,N-bis(2-cyanoethyl)benzamide
SMILESN#CCCN(CCC#N)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O/c14-12-6-2-1-5-11(12)13(18)17(9-3-7-15)10-4-8-16/h1-2,5-6H,3-4,9-10H2
InChIKeyRAJQRBVEXOUFAX-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.61
Rot. Bonds5

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

2-chloro-N,N-bis(2-cyanoethyl)benzamide (PubChem CID 521802) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-cyanoethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-cyanoethyl)benzamide
PubChem CID521802
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name2-chloro-N,N-bis(2-cyanoethyl)benzamide
SMILESN#CCCN(CCC#N)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O/c14-12-6-2-1-5-11(12)13(18)17(9-3-7-15)10-4-8-16/h1-2,5-6H,3-4,9-10H2
InChIKeyRAJQRBVEXOUFAX-UHFFFAOYSA-N
XLogP2.61
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790334
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 113362626
N,N-bis(2-cyanoethyl)-2-ethoxybenzamide
CID 2207652
2-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide
CID 2807201
2-chloro-N-(2-cyanoethyl)-N-[(1R)-1-cyclopropylethyl]benzamide
CID 95323356
2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 61114600
2,4-dichloro-N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 56825636
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
3-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2803491
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639
3-[(2-chlorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82325307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)benzamide?
The IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)benzamide (CID 521802) is 2-chloro-N,N-bis(2-cyanoethyl)benzamide.
What is the SMILES notation for 2-chloro-N,N-bis(2-cyanoethyl)benzamide?
The canonical SMILES for 2-chloro-N,N-bis(2-cyanoethyl)benzamide is N#CCCN(CCC#N)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N,N-bis(2-cyanoethyl)benzamide?
The InChIKey is RAJQRBVEXOUFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-12-6-2-1-5-11(12)13(18)17(9-3-7-15)10-4-8-16/h1-2,5-6H,3-4,9-10H2.
What are the key properties of 2-chloro-N,N-bis(2-cyanoethyl)benzamide?
2-chloro-N,N-bis(2-cyanoethyl)benzamide has a molecular weight of 261.71 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-cyanoethyl)benzamide is sourced from PubChem (CID 521802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).