[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate

C9H12N2O2 — CID 156506793

IUPAC[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate
SMILESCNC(=O)OC12CC(CC#N)(C1)C2
InChIInChI=1S/C9H12N2O2/c1-11-7(12)13-9-4-8(5-9,6-9)2-3-10/h2,4-6H2,1H3,(H,11,12)
InChIKeyLVRKJOVZKISVRS-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.18
Rot. Bonds2

About [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate

[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate (PubChem CID 156506793) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate
PubChem CID156506793
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate
SMILESCNC(=O)OC12CC(CC#N)(C1)C2
InChIInChI=1S/C9H12N2O2/c1-11-7(12)13-9-4-8(5-9,6-9)2-3-10/h2,4-6H2,1H3,(H,11,12)
InChIKeyLVRKJOVZKISVRS-UHFFFAOYSA-N
XLogP1.18
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate?
The IUPAC name of [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate (CID 156506793) is [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate.
What is the SMILES notation for [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate?
The canonical SMILES for [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate is CNC(=O)OC12CC(CC#N)(C1)C2.
What is the InChIKey of [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate?
The InChIKey is LVRKJOVZKISVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-7(12)13-9-4-8(5-9,6-9)2-3-10/h2,4-6H2,1H3,(H,11,12).
What are the key properties of [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate?
[3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate has a molecular weight of 180.21 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-1-bicyclo[1.1.1]pentanyl] N-methylcarbamate is sourced from PubChem (CID 156506793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).