3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide

C10H8BrClN2O — CID 103826873

IUPAC3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
SMILESCN(CC#N)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H8BrClN2O/c1-14(3-2-13)10(15)7-4-8(11)6-9(12)5-7/h4-6H,3H2,1H3
InChIKeyXUVBXHXNZGKITA-UHFFFAOYSA-N
MW287.54 g/mol
LogP2.70
Rot. Bonds2

About 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide

3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide (PubChem CID 103826873) has the molecular formula C10H8BrClN2O and a molecular weight of 287.54 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
PubChem CID103826873
Molecular FormulaC10H8BrClN2O
Molecular Weight287.54 g/mol
Exact Mass285.95
IUPAC Name3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
SMILESCN(CC#N)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H8BrClN2O/c1-14(3-2-13)10(15)7-4-8(11)6-9(12)5-7/h4-6H,3H2,1H3
InChIKeyXUVBXHXNZGKITA-UHFFFAOYSA-N
XLogP2.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 52.70
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-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
3-bromo-5-chloro-N-methyl-N-prop-2-enylbenzamide
CID 104952959
3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
CID 98041795
3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 103827200
3-bromo-5-chloro-N-methyl-N-(2-phenylethyl)benzamide
CID 103826656
N-(3-amino-2,2-dimethylpropyl)-3-bromo-5-chloro-N-methylbenzamide
CID 114018521
3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide
CID 114242851
3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105336754
3-bromo-5-chloro-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 103827088
3-bromo-5-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 103826926
3-bromo-5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzamide
CID 107939685

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide?
The IUPAC name of 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide (CID 103826873) is 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide?
The canonical SMILES for 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide is CN(CC#N)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide?
The InChIKey is XUVBXHXNZGKITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O/c1-14(3-2-13)10(15)7-4-8(11)6-9(12)5-7/h4-6H,3H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide?
3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide has a molecular weight of 287.54 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide is sourced from PubChem (CID 103826873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).