pyridin-1-ium-1-ylmethyl N-methylcarbamate

C8H11N2O2+ — CID 90020475

IUPACpyridin-1-ium-1-ylmethyl N-methylcarbamate
SMILESCNC(=O)OC[n+]1ccccc1
InChIInChI=1S/C8H10N2O2/c1-9-8(11)12-7-10-5-3-2-4-6-10/h2-6H,7H2,1H3/p+1
InChIKeyYCTXAXWMTCCXKG-UHFFFAOYSA-O
MW167.19 g/mol
LogP0.29
Rot. Bonds2

About pyridin-1-ium-1-ylmethyl N-methylcarbamate

pyridin-1-ium-1-ylmethyl N-methylcarbamate (PubChem CID 90020475) has the molecular formula C8H11N2O2+ and a molecular weight of 167.19 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl N-methylcarbamate.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl N-methylcarbamate
PubChem CID90020475
Molecular FormulaC8H11N2O2+
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Namepyridin-1-ium-1-ylmethyl N-methylcarbamate
SMILESCNC(=O)OC[n+]1ccccc1
InChIInChI=1S/C8H10N2O2/c1-9-8(11)12-7-10-5-3-2-4-6-10/h2-6H,7H2,1H3/p+1
InChIKeyYCTXAXWMTCCXKG-UHFFFAOYSA-O
XLogP0.29
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethyl N-methylcarbamate?
The IUPAC name of pyridin-1-ium-1-ylmethyl N-methylcarbamate (CID 90020475) is pyridin-1-ium-1-ylmethyl N-methylcarbamate.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl N-methylcarbamate?
The canonical SMILES for pyridin-1-ium-1-ylmethyl N-methylcarbamate is CNC(=O)OC[n+]1ccccc1.
What is the InChIKey of pyridin-1-ium-1-ylmethyl N-methylcarbamate?
The InChIKey is YCTXAXWMTCCXKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O2/c1-9-8(11)12-7-10-5-3-2-4-6-10/h2-6H,7H2,1H3/p+1.
What are the key properties of pyridin-1-ium-1-ylmethyl N-methylcarbamate?
pyridin-1-ium-1-ylmethyl N-methylcarbamate has a molecular weight of 167.19 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethyl N-methylcarbamate is sourced from PubChem (CID 90020475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).