2-(dimethylamino)acetyl chloride;hydrate

C4H10ClNO2 — CID 87259920

IUPAC2-(dimethylamino)acetyl chloride;hydrate
SMILESCN(C)CC(=O)Cl.O
InChIInChI=1S/C4H8ClNO.H2O/c1-6(2)3-4(5)7;/h3H2,1-2H3;1H2
InChIKeyFSCGRJOYDVDSOZ-UHFFFAOYSA-N
MW139.58 g/mol
LogP-0.51
Rot. Bonds2

About 2-(dimethylamino)acetyl chloride;hydrate

2-(dimethylamino)acetyl chloride;hydrate (PubChem CID 87259920) has the molecular formula C4H10ClNO2 and a molecular weight of 139.58 g/mol. Its IUPAC name is 2-(dimethylamino)acetyl chloride;hydrate.

Molecular Properties

Compound Name2-(dimethylamino)acetyl chloride;hydrate
PubChem CID87259920
Molecular FormulaC4H10ClNO2
Molecular Weight139.58 g/mol
Exact Mass139.04
IUPAC Name2-(dimethylamino)acetyl chloride;hydrate
SMILESCN(C)CC(=O)Cl.O
InChIInChI=1S/C4H8ClNO.H2O/c1-6(2)3-4(5)7;/h3H2,1-2H3;1H2
InChIKeyFSCGRJOYDVDSOZ-UHFFFAOYSA-N
XLogP-0.51
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.58
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetyl chloride;hydrate?
The IUPAC name of 2-(dimethylamino)acetyl chloride;hydrate (CID 87259920) is 2-(dimethylamino)acetyl chloride;hydrate.
What is the SMILES notation for 2-(dimethylamino)acetyl chloride;hydrate?
The canonical SMILES for 2-(dimethylamino)acetyl chloride;hydrate is CN(C)CC(=O)Cl.O.
What is the InChIKey of 2-(dimethylamino)acetyl chloride;hydrate?
The InChIKey is FSCGRJOYDVDSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO.H2O/c1-6(2)3-4(5)7;/h3H2,1-2H3;1H2.
What are the key properties of 2-(dimethylamino)acetyl chloride;hydrate?
2-(dimethylamino)acetyl chloride;hydrate has a molecular weight of 139.58 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)acetyl chloride;hydrate is sourced from PubChem (CID 87259920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).