2-chloroethyl N-(methylamino)carbamate

C4H9ClN2O2 — CID 55302398

IUPAC2-chloroethyl N-(methylamino)carbamate
SMILESCNNC(=O)OCCCl
InChIInChI=1S/C4H9ClN2O2/c1-6-7-4(8)9-3-2-5/h6H,2-3H2,1H3,(H,7,8)
InChIKeyPUCNSDFUJBKNGM-UHFFFAOYSA-N
MW152.58 g/mol
LogP0.09
Rot. Bonds3

About 2-chloroethyl N-(methylamino)carbamate

2-chloroethyl N-(methylamino)carbamate (PubChem CID 55302398) has the molecular formula C4H9ClN2O2 and a molecular weight of 152.58 g/mol. Its IUPAC name is 2-chloroethyl N-(methylamino)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(methylamino)carbamate
PubChem CID55302398
Molecular FormulaC4H9ClN2O2
Molecular Weight152.58 g/mol
Exact Mass152.04
IUPAC Name2-chloroethyl N-(methylamino)carbamate
SMILESCNNC(=O)OCCCl
InChIInChI=1S/C4H9ClN2O2/c1-6-7-4(8)9-3-2-5/h6H,2-3H2,1H3,(H,7,8)
InChIKeyPUCNSDFUJBKNGM-UHFFFAOYSA-N
XLogP0.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethoxy)ethyl N-methylcarbamate
CID 103970595
2-(2-chloroethoxycarbonylamino)propanoic acid
CID 78070578
methane;methyl N-(methylamino)carbamate
CID 157051214
2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate
CID 108570931
2-chloroethyl N-(4-methoxyphenyl)carbamate
CID 4190237
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
2-chloroethyl N-(phenylsulfamoyl)carbamate
CID 2765590
2-chloroethoxycarbonyloxyperoxy 2-chloroethyl carbonate
CID 142696815
2-chloroethyl 2-hydroxyacetate
CID 10034696
4-methylpentyl N-chlorosulfonylcarbamate
CID 116519944
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(methylamino)carbamate?
The IUPAC name of 2-chloroethyl N-(methylamino)carbamate (CID 55302398) is 2-chloroethyl N-(methylamino)carbamate.
What is the SMILES notation for 2-chloroethyl N-(methylamino)carbamate?
The canonical SMILES for 2-chloroethyl N-(methylamino)carbamate is CNNC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-(methylamino)carbamate?
The InChIKey is PUCNSDFUJBKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClN2O2/c1-6-7-4(8)9-3-2-5/h6H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-chloroethyl N-(methylamino)carbamate?
2-chloroethyl N-(methylamino)carbamate has a molecular weight of 152.58 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(methylamino)carbamate is sourced from PubChem (CID 55302398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).