ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate

C8H10N2O3 — CID 602650

IUPACethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate
SMILESCCOC(=O)Nc1ccc[n+]([O-])c1
InChIInChI=1S/C8H10N2O3/c1-2-13-8(11)9-7-4-3-5-10(12)6-7/h3-6H,2H2,1H3,(H,9,11)
InChIKeyCWYNXQHYFSPMAD-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.89
Rot. Bonds2

About ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate

ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate (PubChem CID 602650) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate
PubChem CID602650
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate
SMILESCCOC(=O)Nc1ccc[n+]([O-])c1
InChIInChI=1S/C8H10N2O3/c1-2-13-8(11)9-7-4-3-5-10(12)6-7/h3-6H,2H2,1H3,(H,9,11)
InChIKeyCWYNXQHYFSPMAD-UHFFFAOYSA-N
XLogP0.89
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-(4-propan-2-ylsulfonylphenyl)carbamate
CID 110778736
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-(6-deuterio-3-pyridinyl)carbamate
CID 175880525
ethyl N-[4-[(2-propan-2-yloxyacetyl)amino]phenyl]carbamate
CID 47413009
ethyl N-[3-(2,2-dimethylpropanoylamino)phenyl]carbamate
CID 60723628
potassium;carbanide;ethyl N-phenylcarbamate
CID 178128429
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate?
The IUPAC name of ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate (CID 602650) is ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate.
What is the SMILES notation for ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate?
The canonical SMILES for ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate is CCOC(=O)Nc1ccc[n+]([O-])c1.
What is the InChIKey of ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate?
The InChIKey is CWYNXQHYFSPMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-13-8(11)9-7-4-3-5-10(12)6-7/h3-6H,2H2,1H3,(H,9,11).
What are the key properties of ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate?
ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate has a molecular weight of 182.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate is sourced from PubChem (CID 602650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).