N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide

C10H9N5O3 — CID 57393166

IUPACN-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cccnc2)no[n+]1[O-]
InChIInChI=1S/C10H9N5O3/c1-7-9(14-18-15(7)17)6-12-13-10(16)8-3-2-4-11-5-8/h2-6H,1H3,(H,13,16)/b12-6+
InChIKeyGBTXJSQFLIJBFW-WUXMJOGZSA-N
MW247.21 g/mol
LogP-0.22
Rot. Bonds3

About N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 57393166) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID57393166
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC NameN-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cccnc2)no[n+]1[O-]
InChIInChI=1S/C10H9N5O3/c1-7-9(14-18-15(7)17)6-12-13-10(16)8-3-2-4-11-5-8/h2-6H,1H3,(H,13,16)/b12-6+
InChIKeyGBTXJSQFLIJBFW-WUXMJOGZSA-N
XLogP-0.22
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516
N-(prop-2-enylideneamino)pyridine-3-carboxamide
CID 4591479
4-methyl-5-oxido-N-[(Z)-pyridin-4-ylmethylideneamino]-1,2,5-oxadiazol-5-ium-3-carboxamide
CID 5412442
N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3328921
N-(pyridin-2-ylmethylideneamino)pyridine-3-carboxamide
CID 577497
N-[(1-methylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 760108
N-[(2-hydroxy-5-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 3600864
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135781803
6-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-3-carboxamide
CID 6070249
N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 50855840
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]pyridine-3-carboxamide;methanol
CID 139204410
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135421558

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide (CID 57393166) is N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide is Cc1c(/C=N/NC(=O)c2cccnc2)no[n+]1[O-].
What is the InChIKey of N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is GBTXJSQFLIJBFW-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-7-9(14-18-15(7)17)6-12-13-10(16)8-3-2-4-11-5-8/h2-6H,1H3,(H,13,16)/b12-6+.
What are the key properties of N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 247.21 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 57393166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).