ethyl N-carbonochloridoyl-N-methylcarbamate

C5H8ClNO3 — CID 12772347

IUPACethyl N-carbonochloridoyl-N-methylcarbamate
SMILESCCOC(=O)N(C)C(=O)Cl
InChIInChI=1S/C5H8ClNO3/c1-3-10-5(9)7(2)4(6)8/h3H2,1-2H3
InChIKeySNVGDEMHOMCIMA-UHFFFAOYSA-N
MW165.58 g/mol
LogP1.43
Rot. Bonds1

About ethyl N-carbonochloridoyl-N-methylcarbamate

ethyl N-carbonochloridoyl-N-methylcarbamate (PubChem CID 12772347) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is ethyl N-carbonochloridoyl-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-carbonochloridoyl-N-methylcarbamate
PubChem CID12772347
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Nameethyl N-carbonochloridoyl-N-methylcarbamate
SMILESCCOC(=O)N(C)C(=O)Cl
InChIInChI=1S/C5H8ClNO3/c1-3-10-5(9)7(2)4(6)8/h3H2,1-2H3
InChIKeySNVGDEMHOMCIMA-UHFFFAOYSA-N
XLogP1.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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-carbonochloridoyl-N-methylcarbamate?
The IUPAC name of ethyl N-carbonochloridoyl-N-methylcarbamate (CID 12772347) is ethyl N-carbonochloridoyl-N-methylcarbamate.
What is the SMILES notation for ethyl N-carbonochloridoyl-N-methylcarbamate?
The canonical SMILES for ethyl N-carbonochloridoyl-N-methylcarbamate is CCOC(=O)N(C)C(=O)Cl.
What is the InChIKey of ethyl N-carbonochloridoyl-N-methylcarbamate?
The InChIKey is SNVGDEMHOMCIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-3-10-5(9)7(2)4(6)8/h3H2,1-2H3.
What are the key properties of ethyl N-carbonochloridoyl-N-methylcarbamate?
ethyl N-carbonochloridoyl-N-methylcarbamate has a molecular weight of 165.58 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbonochloridoyl-N-methylcarbamate is sourced from PubChem (CID 12772347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).