2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide

C11H11ClN2O — CID 167866083

IUPAC2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide
SMILESN#CCc1ccc(CNC(=O)CCl)cc1
InChIInChI=1S/C11H11ClN2O/c12-7-11(15)14-8-10-3-1-9(2-4-10)5-6-13/h1-4H,5,7-8H2,(H,14,15)
InChIKeyWJPZBYVZLQOSMS-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.61
Rot. Bonds4

About 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide

2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide (PubChem CID 167866083) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide
PubChem CID167866083
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide
SMILESN#CCc1ccc(CNC(=O)CCl)cc1
InChIInChI=1S/C11H11ClN2O/c12-7-11(15)14-8-10-3-1-9(2-4-10)5-6-13/h1-4H,5,7-8H2,(H,14,15)
InChIKeyWJPZBYVZLQOSMS-UHFFFAOYSA-N
XLogP1.61
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
N-[(4-aminophenyl)methyl]-2-chloroacetamide
CID 21219637
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
2-chloro-N-[[4-(4-phenylphenyl)phenyl]methyl]acetamide
CID 146595387
2-[4-(3-chloro-2-oxopropyl)phenyl]acetonitrile
CID 170836897
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
2-chloro-N-[[4-(2-cyclopropylethynyl)phenyl]methyl]acetamide
CID 166410705
2-cyano-N-[(4-fluorophenyl)methyl]acetamide
CID 4183587
sodium;N-benzyl-2-cyanoacetamide;hydride
CID 173433462
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide (CID 167866083) is 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide is N#CCc1ccc(CNC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide?
The InChIKey is WJPZBYVZLQOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-7-11(15)14-8-10-3-1-9(2-4-10)5-6-13/h1-4H,5,7-8H2,(H,14,15).
What are the key properties of 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide?
2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide has a molecular weight of 222.67 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 167866083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).