3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide

C16H10ClN3O — CID 107788654

IUPAC3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CCl)c2)cc1C#N
InChIInChI=1S/C16H10ClN3O/c17-8-11-2-1-3-12(6-11)16(21)20-15-5-4-13(9-18)14(7-15)10-19/h1-7H,8H2,(H,20,21)
InChIKeyIZMJXOLICQQMKT-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.42
Rot. Bonds3

About 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide

3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide (PubChem CID 107788654) has the molecular formula C16H10ClN3O and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide
PubChem CID107788654
Molecular FormulaC16H10ClN3O
Molecular Weight295.73 g/mol
Exact Mass295.05
IUPAC Name3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CCl)c2)cc1C#N
InChIInChI=1S/C16H10ClN3O/c17-8-11-2-1-3-12(6-11)16(21)20-15-5-4-13(9-18)14(7-15)10-19/h1-7H,8H2,(H,20,21)
InChIKeyIZMJXOLICQQMKT-UHFFFAOYSA-N
XLogP3.42
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-N-(4-hydroxyphenyl)benzamide
CID 43477757
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide
CID 22291059
N-(4-bromo-3-chlorophenyl)-3-(chloromethyl)benzamide
CID 107619419
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811
3-(chloromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 43333468
3-(chloromethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43346938
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
N-(3,4-dicyanophenyl)-3,5-dihydroxybenzamide
CID 103944403
3-chloro-N-(3,4-dicyanophenyl)-2-fluorobenzamide
CID 103774874
3-chloro-N-(3,4-dicyanophenyl)-4-iodobenzamide
CID 103738054
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide (CID 107788654) is 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide is N#Cc1ccc(NC(=O)c2cccc(CCl)c2)cc1C#N.
What is the InChIKey of 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide?
The InChIKey is IZMJXOLICQQMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O/c17-8-11-2-1-3-12(6-11)16(21)20-15-5-4-13(9-18)14(7-15)10-19/h1-7H,8H2,(H,20,21).
What are the key properties of 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide?
3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide has a molecular weight of 295.73 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide is sourced from PubChem (CID 107788654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).