trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate

C14H15Cl3N2O2 — CID 146617897

IUPACtrichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
SMILESCC1CCc2c1nc1c(c2NC(=O)OC(Cl)(Cl)Cl)CCC1
InChIInChI=1S/C14H15Cl3N2O2/c1-7-5-6-9-11(7)18-10-4-2-3-8(10)12(9)19-13(20)21-14(15,16)17/h7H,2-6H2,1H3,(H,18,19,20)
InChIKeyNZIODVXTOZMVJH-UHFFFAOYSA-N
MW349.65 g/mol
LogP4.50
Rot. Bonds1

About trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate

trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate (PubChem CID 146617897) has the molecular formula C14H15Cl3N2O2 and a molecular weight of 349.65 g/mol. Its IUPAC name is trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate.

Molecular Properties

Compound Nametrichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
PubChem CID146617897
Molecular FormulaC14H15Cl3N2O2
Molecular Weight349.65 g/mol
Exact Mass348.02
IUPAC Nametrichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
SMILESCC1CCc2c1nc1c(c2NC(=O)OC(Cl)(Cl)Cl)CCC1
InChIInChI=1S/C14H15Cl3N2O2/c1-7-5-6-9-11(7)18-10-4-2-3-8(10)12(9)19-13(20)21-14(15,16)17/h7H,2-6H2,1H3,(H,18,19,20)
InChIKeyNZIODVXTOZMVJH-UHFFFAOYSA-N
XLogP4.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
The IUPAC name of trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate (CID 146617897) is trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate.
What is the SMILES notation for trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
The canonical SMILES for trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate is CC1CCc2c1nc1c(c2NC(=O)OC(Cl)(Cl)Cl)CCC1.
What is the InChIKey of trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
The InChIKey is NZIODVXTOZMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O2/c1-7-5-6-9-11(7)18-10-4-2-3-8(10)12(9)19-13(20)21-14(15,16)17/h7H,2-6H2,1H3,(H,18,19,20).
What are the key properties of trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate has a molecular weight of 349.65 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate is sourced from PubChem (CID 146617897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).