1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide

C13H9N3O4 — CID 38466723

IUPAC1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide
SMILESO=C(Nc1ccc2oc(=O)[nH]c2c1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H9N3O4/c17-12(8-3-5-16(19)6-4-8)14-9-1-2-11-10(7-9)15-13(18)20-11/h1-7H,(H,14,17)(H,15,18)
InChIKeyWVVNKXVJPAYAHK-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.01
Rot. Bonds2

About 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide

1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide (PubChem CID 38466723) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide
PubChem CID38466723
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide
SMILESO=C(Nc1ccc2oc(=O)[nH]c2c1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H9N3O4/c17-12(8-3-5-16(19)6-4-8)14-9-1-2-11-10(7-9)15-13(18)20-11/h1-7H,(H,14,17)(H,15,18)
InChIKeyWVVNKXVJPAYAHK-UHFFFAOYSA-N
XLogP1.01
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
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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Related Compounds

4-benzamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38468547
4-tert-butyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38466226
4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38466944
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4-pyrrol-1-ylbenzamide
CID 38467191
3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 37091487
3-bromo-4-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 110607962
4-(1H-imidazol-5-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 166382068
(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 78972326
3-methylsulfonyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 37095710
3-methoxy-4-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 134019844
2-bromo-5-fluoro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 60731828
4-bromo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
CID 50797084

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide (CID 38466723) is 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide is O=C(Nc1ccc2oc(=O)[nH]c2c1)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide?
The InChIKey is WVVNKXVJPAYAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-12(8-3-5-16(19)6-4-8)14-9-1-2-11-10(7-9)15-13(18)20-11/h1-7H,(H,14,17)(H,15,18).
What are the key properties of 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide?
1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide has a molecular weight of 271.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 38466723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).