amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate

C6H12ClN3O3 — CID 172759167

IUPACamino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)ON)C(=O)Cl
InChIInChI=1S/C6H12ClN3O3/c1-9(5(7)11)3-4-10(2)6(12)13-8/h3-4,8H2,1-2H3
InChIKeyLLEWUHKGHXOBJQ-UHFFFAOYSA-N
MW209.63 g/mol
LogP0.22
Rot. Bonds3

About amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate

amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate (PubChem CID 172759167) has the molecular formula C6H12ClN3O3 and a molecular weight of 209.63 g/mol. Its IUPAC name is amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameamino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate
PubChem CID172759167
Molecular FormulaC6H12ClN3O3
Molecular Weight209.63 g/mol
Exact Mass209.06
IUPAC Nameamino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)ON)C(=O)Cl
InChIInChI=1S/C6H12ClN3O3/c1-9(5(7)11)3-4-10(2)6(12)13-8/h3-4,8H2,1-2H3
InChIKeyLLEWUHKGHXOBJQ-UHFFFAOYSA-N
XLogP0.22
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino N-[2-[ethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 172721921
amino N-butyl-N-methylcarbamate
CID 143838747
bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate
CID 175058672
amino N-amino-N-methylcarbamate
CID 174563517
N-(2-cyanoethyl)-N-methylcarbamoyl chloride
CID 54246845
N-hexyl-N-methylcarbamoyl chloride
CID 23509235
ethyl 2-[carbonochloridoyl(methyl)amino]acetate
CID 134306024
ethyl N-(2-chloroethyl)-N-methylcarbamate
CID 12882312
N-(fluoromethyl)-N-methylcarbamoyl chloride
CID 88816847
butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid
CID 134326888
amino N-amino-N-propylcarbamate
CID 57295452
amino N-ethyl-N-methoxycarbamate
CID 91118024

Frequently Asked Questions

What is the IUPAC name of amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate (CID 172759167) is amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)ON)C(=O)Cl.
What is the InChIKey of amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate?
The InChIKey is LLEWUHKGHXOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3O3/c1-9(5(7)11)3-4-10(2)6(12)13-8/h3-4,8H2,1-2H3.
What are the key properties of amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate?
amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 209.63 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[2-[carbonochloridoyl(methyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 172759167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).