ethyl N,N-bis(chloromethyl)carbamate

C5H9Cl2NO2 — CID 11171408

IUPACethyl N,N-bis(chloromethyl)carbamate
SMILESCCOC(=O)N(CCl)CCl
InChIInChI=1S/C5H9Cl2NO2/c1-2-10-5(9)8(3-6)4-7/h2-4H2,1H3
InChIKeyLRPGHXZIQALNRZ-UHFFFAOYSA-N
MW186.04 g/mol
LogP1.84
Rot. Bonds3

About ethyl N,N-bis(chloromethyl)carbamate

ethyl N,N-bis(chloromethyl)carbamate (PubChem CID 11171408) has the molecular formula C5H9Cl2NO2 and a molecular weight of 186.04 g/mol. Its IUPAC name is ethyl N,N-bis(chloromethyl)carbamate.

Molecular Properties

Compound Nameethyl N,N-bis(chloromethyl)carbamate
PubChem CID11171408
Molecular FormulaC5H9Cl2NO2
Molecular Weight186.04 g/mol
Exact Mass185.00
IUPAC Nameethyl N,N-bis(chloromethyl)carbamate
SMILESCCOC(=O)N(CCl)CCl
InChIInChI=1S/C5H9Cl2NO2/c1-2-10-5(9)8(3-6)4-7/h2-4H2,1H3
InChIKeyLRPGHXZIQALNRZ-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 51.84
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,N-bis(chloromethyl)carbamate?
The IUPAC name of ethyl N,N-bis(chloromethyl)carbamate (CID 11171408) is ethyl N,N-bis(chloromethyl)carbamate.
What is the SMILES notation for ethyl N,N-bis(chloromethyl)carbamate?
The canonical SMILES for ethyl N,N-bis(chloromethyl)carbamate is CCOC(=O)N(CCl)CCl.
What is the InChIKey of ethyl N,N-bis(chloromethyl)carbamate?
The InChIKey is LRPGHXZIQALNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2NO2/c1-2-10-5(9)8(3-6)4-7/h2-4H2,1H3.
What are the key properties of ethyl N,N-bis(chloromethyl)carbamate?
ethyl N,N-bis(chloromethyl)carbamate has a molecular weight of 186.04 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-bis(chloromethyl)carbamate is sourced from PubChem (CID 11171408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).