methyl N-(chloromethyl)-N-methylcarbamate

C4H8ClNO2 — CID 12631503

IUPACmethyl N-(chloromethyl)-N-methylcarbamate
SMILESCOC(=O)N(C)CCl
InChIInChI=1S/C4H8ClNO2/c1-6(3-5)4(7)8-2/h3H2,1-2H3
InChIKeyVIAYKPRGTANQHW-UHFFFAOYSA-N
MW137.57 g/mol
LogP0.88
Rot. Bonds1

About methyl N-(chloromethyl)-N-methylcarbamate

methyl N-(chloromethyl)-N-methylcarbamate (PubChem CID 12631503) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is methyl N-(chloromethyl)-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-(chloromethyl)-N-methylcarbamate
PubChem CID12631503
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Namemethyl N-(chloromethyl)-N-methylcarbamate
SMILESCOC(=O)N(C)CCl
InChIInChI=1S/C4H8ClNO2/c1-6(3-5)4(7)8-2/h3H2,1-2H3
InChIKeyVIAYKPRGTANQHW-UHFFFAOYSA-N
XLogP0.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(chloromethyl)-N-methylcarbamate?
The IUPAC name of methyl N-(chloromethyl)-N-methylcarbamate (CID 12631503) is methyl N-(chloromethyl)-N-methylcarbamate.
What is the SMILES notation for methyl N-(chloromethyl)-N-methylcarbamate?
The canonical SMILES for methyl N-(chloromethyl)-N-methylcarbamate is COC(=O)N(C)CCl.
What is the InChIKey of methyl N-(chloromethyl)-N-methylcarbamate?
The InChIKey is VIAYKPRGTANQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2/c1-6(3-5)4(7)8-2/h3H2,1-2H3.
What are the key properties of methyl N-(chloromethyl)-N-methylcarbamate?
methyl N-(chloromethyl)-N-methylcarbamate has a molecular weight of 137.57 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(chloromethyl)-N-methylcarbamate is sourced from PubChem (CID 12631503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).