N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid

C12H13N5O3 — CID 175381746

IUPACN'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid
SMILESNN=C(N)c1cc[n+]([O-])cc1.O=C(O)c1ccncc1
InChIInChI=1S/C6H8N4O.C6H5NO2/c7-6(9-8)5-1-3-10(11)4-2-5;8-6(9)5-1-3-7-4-2-5/h1-4H,8H2,(H2,7,9);1-4H,(H,8,9)
InChIKeyTUZCVEFBFHUROR-UHFFFAOYSA-N
MW275.27 g/mol
LogP-0.32
Rot. Bonds2

About N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid

N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid (PubChem CID 175381746) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid.

Molecular Properties

Compound NameN'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid
PubChem CID175381746
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid
SMILESNN=C(N)c1cc[n+]([O-])cc1.O=C(O)c1ccncc1
InChIInChI=1S/C6H8N4O.C6H5NO2/c7-6(9-8)5-1-3-10(11)4-2-5;8-6(9)5-1-3-7-4-2-5/h1-4H,8H2,(H2,7,9);1-4H,(H,8,9)
InChIKeyTUZCVEFBFHUROR-UHFFFAOYSA-N
XLogP-0.32
TPSA141.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide
CID 177490240
4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate
CID 139198568
pyridine-4-carboxamide;4-sulfamoylbenzoic acid
CID 139186564
hydrazinecarboxylic acid;pyridine-4-carboxylic acid
CID 161178249
pyridine-4-carboxylic acid;triphenylstannane
CID 174749949
N'-[(Z)-[amino(pyridin-4-yl)methylidene]amino]pyridine-4-carboximidamide
CID 172958470
(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 6261046
N'-tert-butylpyridine-4-carboximidamide
CID 63181474
hydrogen selenite;N'-hydroxypyridine-4-carboximidamide
CID 135465891
copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)
CID 139081538
benzamide;pyridine-4-carboxamide
CID 175267661
pyridine;pyridine-4-carboxamide
CID 70513287

Frequently Asked Questions

What is the IUPAC name of N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid?
The IUPAC name of N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid (CID 175381746) is N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid.
What is the SMILES notation for N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid?
The canonical SMILES for N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid is NN=C(N)c1cc[n+]([O-])cc1.O=C(O)c1ccncc1.
What is the InChIKey of N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid?
The InChIKey is TUZCVEFBFHUROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O.C6H5NO2/c7-6(9-8)5-1-3-10(11)4-2-5;8-6(9)5-1-3-7-4-2-5/h1-4H,8H2,(H2,7,9);1-4H,(H,8,9).
What are the key properties of N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid?
N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid has a molecular weight of 275.27 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid is sourced from PubChem (CID 175381746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).