N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide

C13H10N2O4 — CID 2434567

IUPACN-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H10N2O4/c16-13(9-2-1-5-15(17)7-9)14-10-3-4-11-12(6-10)19-8-18-11/h1-7H,8H2,(H,14,16)
InChIKeyRMFUZWDYVHLCRD-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.30
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide

N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 2434567) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID2434567
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H10N2O4/c16-13(9-2-1-5-15(17)7-9)14-10-3-4-11-12(6-10)19-8-18-11/h1-7H,8H2,(H,14,16)
InChIKeyRMFUZWDYVHLCRD-UHFFFAOYSA-N
XLogP1.30
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide (CID 2434567) is N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is RMFUZWDYVHLCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(9-2-1-5-15(17)7-9)14-10-3-4-11-12(6-10)19-8-18-11/h1-7H,8H2,(H,14,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 258.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 2434567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).