methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

C10H8Cl3NO4 — CID 758056

IUPACmethyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C10H8Cl3NO4/c1-16-8(15)14-10(9(11,12)13)17-6-4-2-3-5-7(6)18-10/h2-5H,1H3,(H,14,15)
InChIKeyNPOUGLLHLBGNBP-UHFFFAOYSA-N
MW312.54 g/mol
LogP2.84
Rot. Bonds1

About methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 758056) has the molecular formula C10H8Cl3NO4 and a molecular weight of 312.54 g/mol. Its IUPAC name is methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID758056
Molecular FormulaC10H8Cl3NO4
Molecular Weight312.54 g/mol
Exact Mass310.95
IUPAC Namemethyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C10H8Cl3NO4/c1-16-8(15)14-10(9(11,12)13)17-6-4-2-3-5-7(6)18-10/h2-5H,1H3,(H,14,15)
InChIKeyNPOUGLLHLBGNBP-UHFFFAOYSA-N
XLogP2.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 680707
2,2,2-trifluoro-N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 2303953
1,3-Benzodioxole, 2-methyl-2-(methylamino)-, hydrochloride
CID 54142
Cyclohexyl (2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)carbamate
CID 757726
N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2-(trifluoromethyl)-1,3-benzodioxol-2-amine
CID 1242905
ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 3524236
Phenyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 888654
Methyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540599
2-(Trichloromethyl)-1,3-benzodioxol-2-amine
CID 676497
N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 4281440
tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1042506
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 1540499

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 758056) is methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is COC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1.
What is the InChIKey of methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is NPOUGLLHLBGNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO4/c1-16-8(15)14-10(9(11,12)13)17-6-4-2-3-5-7(6)18-10/h2-5H,1H3,(H,14,15).
What are the key properties of methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 312.54 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 758056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).