2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide

C12H13BrN2O — CID 80977004

IUPAC2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CCC#N)c1
InChIInChI=1S/C12H13BrN2O/c1-9-4-5-11(13)10(8-9)12(16)15(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3
InChIKeyPHGLBVIDWVGUIV-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.74
Rot. Bonds3

About 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide

2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide (PubChem CID 80977004) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
PubChem CID80977004
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CCC#N)c1
InChIInChI=1S/C12H13BrN2O/c1-9-4-5-11(13)10(8-9)12(16)15(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3
InChIKeyPHGLBVIDWVGUIV-UHFFFAOYSA-N
XLogP2.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
CID 80992265
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
2-bromo-N,5-dimethyl-N-pent-4-enylbenzamide
CID 115702280
2-bromo-N,5-dimethyl-N-(2-methylpropyl)benzamide
CID 80980455
N-(3-amino-4-methylpentyl)-2-bromo-N,5-dimethylbenzamide
CID 115317454
2-bromo-N,5-dimethyl-N-(2-methylprop-2-enyl)benzamide
CID 115968411
5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide
CID 99149210
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide
CID 100681249
2-[(2-bromobenzoyl)amino]-N-(2-cyanoethyl)-N-methylbenzamide
CID 78798076
2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
CID 81109663

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide?
The IUPAC name of 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide (CID 80977004) is 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide?
The canonical SMILES for 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide is Cc1ccc(Br)c(C(=O)N(C)CCC#N)c1.
What is the InChIKey of 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide?
The InChIKey is PHGLBVIDWVGUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-9-4-5-11(13)10(8-9)12(16)15(2)7-3-6-14/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide?
2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide has a molecular weight of 281.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide is sourced from PubChem (CID 80977004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).