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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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).