3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide

C11H10BrClN2O — CID 103989186

IUPAC3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
SMILESCCN(CC#N)C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H10BrClN2O/c1-2-15(7-6-14)11(16)8-4-3-5-9(12)10(8)13/h3-5H,2,7H2,1H3
InChIKeyORBZIJANXFDRBY-UHFFFAOYSA-N
MW301.57 g/mol
LogP3.09
Rot. Bonds3

About 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide

3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide (PubChem CID 103989186) has the molecular formula C11H10BrClN2O and a molecular weight of 301.57 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
PubChem CID103989186
Molecular FormulaC11H10BrClN2O
Molecular Weight301.57 g/mol
Exact Mass299.97
IUPAC Name3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
SMILESCCN(CC#N)C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H10BrClN2O/c1-2-15(7-6-14)11(16)8-4-3-5-9(12)10(8)13/h3-5H,2,7H2,1H3
InChIKeyORBZIJANXFDRBY-UHFFFAOYSA-N
XLogP3.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-chloro-N,N-diethylbenzamide
CID 103975185
3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 113362626
3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
CID 112574281
2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423704
3-bromo-N-butyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 113365401
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
CID 113366975
3-bromo-2-chloro-N-ethyl-N-(piperidin-3-ylmethyl)benzamide
CID 106629324
3-bromo-2-chloro-N-methyl-N-(2-methylprop-2-enyl)benzamide
CID 103993167
3-bromo-2-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103988617
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
3-bromo-2-chloro-N-(2,2-dimethylbutyl)benzamide
CID 103461936

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide?
The IUPAC name of 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide (CID 103989186) is 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide?
The canonical SMILES for 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide is CCN(CC#N)C(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide?
The InChIKey is ORBZIJANXFDRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O/c1-2-15(7-6-14)11(16)8-4-3-5-9(12)10(8)13/h3-5H,2,7H2,1H3.
What are the key properties of 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide?
3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide has a molecular weight of 301.57 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide is sourced from PubChem (CID 103989186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).