4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide

C11H10BrClN2O — CID 81295295

IUPAC4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide
SMILESCC(C#N)N(C)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H10BrClN2O/c1-7(6-14)15(2)11(16)8-3-4-9(12)10(13)5-8/h3-5,7H,1-2H3
InChIKeyDWTCLXWVSRHCPR-UHFFFAOYSA-N
MW301.57 g/mol
LogP3.09
Rot. Bonds2

About 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide

4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide (PubChem CID 81295295) has the molecular formula C11H10BrClN2O and a molecular weight of 301.57 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide
PubChem CID81295295
Molecular FormulaC11H10BrClN2O
Molecular Weight301.57 g/mol
Exact Mass299.97
IUPAC Name4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide
SMILESCC(C#N)N(C)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H10BrClN2O/c1-7(6-14)15(2)11(16)8-3-4-9(12)10(13)5-8/h3-5,7H,1-2H3
InChIKeyDWTCLXWVSRHCPR-UHFFFAOYSA-N
XLogP3.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

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Related Compounds

4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
4-bromo-3-chloro-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 80979921
4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
CID 81002442
4-bromo-3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 81307886
4-bromo-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112551619
4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
CID 81003026
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
N-(1-bromopropan-2-yl)-3-chloro-4-hydroxy-N-methylbenzamide
CID 104555993
N-(1-cyanoethyl)-N,5-dimethylfuran-3-carboxamide
CID 114820609
4-bromo-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 80975840
5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide
CID 82883977
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide?
The IUPAC name of 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide (CID 81295295) is 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide is CC(C#N)N(C)C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide?
The InChIKey is DWTCLXWVSRHCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O/c1-7(6-14)15(2)11(16)8-3-4-9(12)10(13)5-8/h3-5,7H,1-2H3.
What are the key properties of 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide?
4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide has a molecular weight of 301.57 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide is sourced from PubChem (CID 81295295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).