N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide

C11H10N2O3 — CID 1110824

IUPACN-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1ccco1)c1cc[n+]([O-])cc1
InChIInChI=1S/C11H10N2O3/c14-11(9-3-5-13(15)6-4-9)12-8-10-2-1-7-16-10/h1-7H,8H2,(H,12,14)
InChIKeyLPHYOYGUZYOOFH-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.84
Rot. Bonds3

About N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide

N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 1110824) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID1110824
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC NameN-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1ccco1)c1cc[n+]([O-])cc1
InChIInChI=1S/C11H10N2O3/c14-11(9-3-5-13(15)6-4-9)12-8-10-2-1-7-16-10/h1-7H,8H2,(H,12,14)
InChIKeyLPHYOYGUZYOOFH-UHFFFAOYSA-N
XLogP0.84
TPSA69.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.84
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide (CID 1110824) is N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCc1ccco1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is LPHYOYGUZYOOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-11(9-3-5-13(15)6-4-9)12-8-10-2-1-7-16-10/h1-7H,8H2,(H,12,14).
What are the key properties of N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide?
N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 218.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 1110824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).