2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide

C11H11ClN2O — CID 60949916

IUPAC2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CCl
InChIInChI=1S/C11H11ClN2O/c1-14(11(15)6-12)8-10-4-2-3-9(5-10)7-13/h2-5H,6,8H2,1H3
InChIKeyBOMSMPGMLMCLSL-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.76
Rot. Bonds3

About 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide

2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide (PubChem CID 60949916) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
PubChem CID60949916
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CCl
InChIInChI=1S/C11H11ClN2O/c1-14(11(15)6-12)8-10-4-2-3-9(5-10)7-13/h2-5H,6,8H2,1H3
InChIKeyBOMSMPGMLMCLSL-UHFFFAOYSA-N
XLogP1.76
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
2-chloro-N-[(3-ethylphenyl)methyl]-N-methylacetamide
CID 162420357
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide
CID 55761221
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
6-chloro-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62233483
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methyl-2-phenylacetamide
CID 104897437
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide (CID 60949916) is 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(C#N)c1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
The InChIKey is BOMSMPGMLMCLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-14(11(15)6-12)8-10-4-2-3-9(5-10)7-13/h2-5H,6,8H2,1H3.
What are the key properties of 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide has a molecular weight of 222.67 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 60949916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).