N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide

C12H14ClNO2 — CID 2531772

IUPACN-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C12H14ClNO2/c1-9(15)14(2)8-10-3-5-11(6-4-10)12(16)7-13/h3-6H,7-8H2,1-2H3
InChIKeyKASXQVKGTIOCGV-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.09
Rot. Bonds4

About N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide

N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide (PubChem CID 2531772) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide
PubChem CID2531772
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC NameN-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C12H14ClNO2/c1-9(15)14(2)8-10-3-5-11(6-4-10)12(16)7-13/h3-6H,7-8H2,1-2H3
InChIKeyKASXQVKGTIOCGV-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide (CID 2531772) is N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1ccc(C(=O)CCl)cc1.
What is the InChIKey of N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide?
The InChIKey is KASXQVKGTIOCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-9(15)14(2)8-10-3-5-11(6-4-10)12(16)7-13/h3-6H,7-8H2,1-2H3.
What are the key properties of N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide?
N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide has a molecular weight of 239.70 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloroacetyl)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 2531772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).