4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid

C13H12N2O4 — CID 21352237

IUPAC4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2ccc(CO)o2)cc1
InChIInChI=1S/C13H12N2O4/c16-8-12-6-5-11(19-12)7-14-15-10-3-1-9(2-4-10)13(17)18/h1-7,15-16H,8H2,(H,17,18)/b14-7+
InChIKeyUFEBLPKIEMKUFJ-VGOFMYFVSA-N
MW260.25 g/mol
LogP1.92
Rot. Bonds5

About 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 21352237) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID21352237
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2ccc(CO)o2)cc1
InChIInChI=1S/C13H12N2O4/c16-8-12-6-5-11(19-12)7-14-15-10-3-1-9(2-4-10)13(17)18/h1-7,15-16H,8H2,(H,17,18)/b14-7+
InChIKeyUFEBLPKIEMKUFJ-VGOFMYFVSA-N
XLogP1.92
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid (CID 21352237) is 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C/c2ccc(CO)o2)cc1.
What is the InChIKey of 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is UFEBLPKIEMKUFJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-8-12-6-5-11(19-12)7-14-15-10-3-1-9(2-4-10)13(17)18/h1-7,15-16H,8H2,(H,17,18)/b14-7+.
What are the key properties of 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 21352237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).