2-chloro-N-(2,2-dimethoxyethyl)acetamide

C6H12ClNO3 — CID 19370022

IUPAC2-chloro-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CCl)OC
InChIInChI=1S/C6H12ClNO3/c1-10-6(11-2)4-8-5(9)3-7/h6H,3-4H2,1-2H3,(H,8,9)
InChIKeyBMCSYAZSAZELGK-UHFFFAOYSA-N
MW181.62 g/mol
LogP-0.04
Rot. Bonds5

About 2-chloro-N-(2,2-dimethoxyethyl)acetamide

2-chloro-N-(2,2-dimethoxyethyl)acetamide (PubChem CID 19370022) has the molecular formula C6H12ClNO3 and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethoxyethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethoxyethyl)acetamide
PubChem CID19370022
Molecular FormulaC6H12ClNO3
Molecular Weight181.62 g/mol
Exact Mass181.05
IUPAC Name2-chloro-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CCl)OC
InChIInChI=1S/C6H12ClNO3/c1-10-6(11-2)4-8-5(9)3-7/h6H,3-4H2,1-2H3,(H,8,9)
InChIKeyBMCSYAZSAZELGK-UHFFFAOYSA-N
XLogP-0.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2,2-dimethoxyethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)acetamide?
The IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)acetamide (CID 19370022) is 2-chloro-N-(2,2-dimethoxyethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2,2-dimethoxyethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2,2-dimethoxyethyl)acetamide is COC(CNC(=O)CCl)OC.
What is the InChIKey of 2-chloro-N-(2,2-dimethoxyethyl)acetamide?
The InChIKey is BMCSYAZSAZELGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO3/c1-10-6(11-2)4-8-5(9)3-7/h6H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-chloro-N-(2,2-dimethoxyethyl)acetamide?
2-chloro-N-(2,2-dimethoxyethyl)acetamide has a molecular weight of 181.62 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethoxyethyl)acetamide is sourced from PubChem (CID 19370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).