ethyl N-(chloromethyl)-N-methylcarbamate

C5H10ClNO2 — CID 15790124

IUPACethyl N-(chloromethyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CCl
InChIInChI=1S/C5H10ClNO2/c1-3-9-5(8)7(2)4-6/h3-4H2,1-2H3
InChIKeyXQQYHIBRZYACRS-UHFFFAOYSA-N
MW151.59 g/mol
LogP1.27
Rot. Bonds2

About ethyl N-(chloromethyl)-N-methylcarbamate

ethyl N-(chloromethyl)-N-methylcarbamate (PubChem CID 15790124) has the molecular formula C5H10ClNO2 and a molecular weight of 151.59 g/mol. Its IUPAC name is ethyl N-(chloromethyl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(chloromethyl)-N-methylcarbamate
PubChem CID15790124
Molecular FormulaC5H10ClNO2
Molecular Weight151.59 g/mol
Exact Mass151.04
IUPAC Nameethyl N-(chloromethyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CCl
InChIInChI=1S/C5H10ClNO2/c1-3-9-5(8)7(2)4-6/h3-4H2,1-2H3
InChIKeyXQQYHIBRZYACRS-UHFFFAOYSA-N
XLogP1.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.59
LogP ≤ 51.27
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 ethyl N-(chloromethyl)-N-methylcarbamate?
The IUPAC name of ethyl N-(chloromethyl)-N-methylcarbamate (CID 15790124) is ethyl N-(chloromethyl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(chloromethyl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(chloromethyl)-N-methylcarbamate is CCOC(=O)N(C)CCl.
What is the InChIKey of ethyl N-(chloromethyl)-N-methylcarbamate?
The InChIKey is XQQYHIBRZYACRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO2/c1-3-9-5(8)7(2)4-6/h3-4H2,1-2H3.
What are the key properties of ethyl N-(chloromethyl)-N-methylcarbamate?
ethyl N-(chloromethyl)-N-methylcarbamate has a molecular weight of 151.59 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(chloromethyl)-N-methylcarbamate is sourced from PubChem (CID 15790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).