2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid

C18H15N3O5 — CID 88862098

About 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 88862098) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 88862098
• Molecular Formula: C18H15N3O5
• Molecular Weight: 353.33 g/mol
• Exact Mass: 353.10
• IUPAC Name: 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
• SMILES: O=C(/C=C/c1cccc(C(=O)N/N=C/c2ccccc2C(=O)O)c1)NO
• InChI: InChI=1S/C18H15N3O5/c22-16(21-26)9-8-12-4-3-6-13(10-12)17(23)20-19-11-14-5-1-2-7-15(14)18(24)25/h1-11,26H,(H,20,23)(H,21,22)(H,24,25)/b9-8+,19-11+
• InChIKey: MOTOJKZETPQWMV-GLJSKRTFSA-N
• XLogP: 1.67
• TPSA: 128.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.33
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid (CID 88862098) is 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid is O=C(/C=C/c1cccc(C(=O)N/N=C/c2ccccc2C(=O)O)c1)NO.

What is the InChIKey of 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid?

The InChIKey is MOTOJKZETPQWMV-GLJSKRTFSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-16(21-26)9-8-12-4-3-6-13(10-12)17(23)20-19-11-14-5-1-2-7-15(14)18(24)25/h1-11,26H,(H,20,23)(H,21,22)(H,24,25)/b9-8+,19-11+.

What are the key properties of 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid?

2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 353.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 88862098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).