N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide

C12H11N5O2 — CID 177490240

IUPACN-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide
SMILESN/C(=N\NC(=O)c1ccncc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H11N5O2/c13-11(9-3-7-17(19)8-4-9)15-16-12(18)10-1-5-14-6-2-10/h1-8H,(H2,13,15)(H,16,18)
InChIKeySJUYJDLAINYLFV-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.23
Rot. Bonds3

About N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide

N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide (PubChem CID 177490240) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide
PubChem CID177490240
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC NameN-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide
SMILESN/C(=N\NC(=O)c1ccncc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H11N5O2/c13-11(9-3-7-17(19)8-4-9)15-16-12(18)10-1-5-14-6-2-10/h1-8H,(H2,13,15)(H,16,18)
InChIKeySJUYJDLAINYLFV-UHFFFAOYSA-N
XLogP-0.23
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-amino-1-oxidopyridin-1-ium-4-carboximidamide;pyridine-4-carboxylic acid
CID 175381746
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
N-[(E)-[(2E)-1,2-diphenyl-2-(pyridine-4-carbonylhydrazinylidene)ethylidene]amino]pyridine-4-carboxamide
CID 46202828
N-[(2-methyl-1-phenylpropylidene)amino]pyridine-4-carboxamide
CID 904362
N-[(1-amino-2-phenylsulfanylethylidene)amino]pyridine-4-carboxamide
CID 3714345
cobalt;bis(N-(1,1,1-trifluoropropan-2-ylideneamino)pyridine-4-carboxamide)
CID 50896973
N-[(Z)-pentan-2-ylideneamino]pyridine-4-carboxamide
CID 6114549
N-[(E)-3-aminopropylideneamino]pyridine-4-carboxamide
CID 58684890
N'-[(Z)-[amino(pyridin-4-yl)methylidene]amino]pyridine-4-carboximidamide
CID 172958470
2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate
CID 7434547
N-[(Z)-butylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
CID 6146722
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide (CID 177490240) is N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide is N/C(=N\NC(=O)c1ccncc1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide?
The InChIKey is SJUYJDLAINYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c13-11(9-3-7-17(19)8-4-9)15-16-12(18)10-1-5-14-6-2-10/h1-8H,(H2,13,15)(H,16,18).
What are the key properties of N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide?
N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide has a molecular weight of 257.25 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 177490240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).