2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid

C14H13N3O4 — CID 137246231

IUPAC2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
SMILESNc1cccc(OC/C(=N\O)c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C14H13N3O4/c15-10-2-1-3-11(7-10)21-8-13(17-20)12-6-9(14(18)19)4-5-16-12/h1-7,20H,8,15H2,(H,18,19)/b17-13+
InChIKeyIDMHWVIWCGYRMN-GHRIWEEISA-N
MW287.28 g/mol
LogP1.62
Rot. Bonds5

About 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid

2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid (PubChem CID 137246231) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
PubChem CID137246231
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
SMILESNc1cccc(OC/C(=N\O)c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C14H13N3O4/c15-10-2-1-3-11(7-10)21-8-13(17-20)12-6-9(14(18)19)4-5-16-12/h1-7,20H,8,15H2,(H,18,19)/b17-13+
InChIKeyIDMHWVIWCGYRMN-GHRIWEEISA-N
XLogP1.62
TPSA118.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid (CID 137246231) is 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid is Nc1cccc(OC/C(=N\O)c2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The InChIKey is IDMHWVIWCGYRMN-GHRIWEEISA-N. The full InChI is InChI=1S/C14H13N3O4/c15-10-2-1-3-11(7-10)21-8-13(17-20)12-6-9(14(18)19)4-5-16-12/h1-7,20H,8,15H2,(H,18,19)/b17-13+.
What are the key properties of 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-[(3-aminophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 137246231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).