1,1,2-trichloroethyl N-methylcarbamate

C4H6Cl3NO2 — CID 173025511

IUPAC1,1,2-trichloroethyl N-methylcarbamate
SMILESCNC(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C4H6Cl3NO2/c1-8-3(9)10-4(6,7)2-5/h2H2,1H3,(H,8,9)
InChIKeyZQAYVNCQKHQTPK-UHFFFAOYSA-N
MW206.46 g/mol
LogP1.71
Rot. Bonds2

About 1,1,2-trichloroethyl N-methylcarbamate

1,1,2-trichloroethyl N-methylcarbamate (PubChem CID 173025511) has the molecular formula C4H6Cl3NO2 and a molecular weight of 206.46 g/mol. Its IUPAC name is 1,1,2-trichloroethyl N-methylcarbamate.

Molecular Properties

Compound Name1,1,2-trichloroethyl N-methylcarbamate
PubChem CID173025511
Molecular FormulaC4H6Cl3NO2
Molecular Weight206.46 g/mol
Exact Mass204.95
IUPAC Name1,1,2-trichloroethyl N-methylcarbamate
SMILESCNC(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C4H6Cl3NO2/c1-8-3(9)10-4(6,7)2-5/h2H2,1H3,(H,8,9)
InChIKeyZQAYVNCQKHQTPK-UHFFFAOYSA-N
XLogP1.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
CID 119092788
1,1,2-trichloroethyl 2-chloroacetate
CID 87348132
1,1,2-trichloroethyl 2,2-dibromopropanoate
CID 87184410
tert-butyl N-methylcarbamate;ethane
CID 142957488
methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate
CID 159431397
1,1,2-trichloroethyl 3-bromo-2-oxopropanoate
CID 88772297
1,3-dichloro-2-methylbutane-2,3-diol
CID 130737307
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
3-chloro-2-(chloromethyl)-N,2-dimethylpropanamide
CID 137333173
(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate
CID 117059544
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599
ethane;bis(methyl N-methylcarbamate)
CID 91355167

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethyl N-methylcarbamate?
The IUPAC name of 1,1,2-trichloroethyl N-methylcarbamate (CID 173025511) is 1,1,2-trichloroethyl N-methylcarbamate.
What is the SMILES notation for 1,1,2-trichloroethyl N-methylcarbamate?
The canonical SMILES for 1,1,2-trichloroethyl N-methylcarbamate is CNC(=O)OC(Cl)(Cl)CCl.
What is the InChIKey of 1,1,2-trichloroethyl N-methylcarbamate?
The InChIKey is ZQAYVNCQKHQTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl3NO2/c1-8-3(9)10-4(6,7)2-5/h2H2,1H3,(H,8,9).
What are the key properties of 1,1,2-trichloroethyl N-methylcarbamate?
1,1,2-trichloroethyl N-methylcarbamate has a molecular weight of 206.46 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroethyl N-methylcarbamate is sourced from PubChem (CID 173025511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).