[(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate

C19H16Br2N2O6 — CID 23836400

About [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23836400) has the molecular formula C19H16Br2N2O6 and a molecular weight of 528.15 g/mol. Its IUPAC name is [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate
• PubChem CID: 23836400
• Molecular Formula: C19H16Br2N2O6
• Molecular Weight: 528.15 g/mol
• Exact Mass: 525.94
• IUPAC Name: [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate
• SMILES: O=C(/C=C/C[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O)NO
• InChI: InChI=1S/C19H16Br2N2O6/c20-12-9-13(17(25)14(21)10-12)15(7-4-8-16(24)23-28)29-19(27)22-18(26)11-5-2-1-3-6-11/h1-6,8-10,15,25,28H,7H2,(H,23,24)(H,22,26,27)/b8-4+/t15-/m0/s1
• InChIKey: IVHUHZSFRXEFPY-LWUPOJRFSA-N
• XLogP: 3.98
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.15
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23836400) is [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate.

What is the SMILES notation for [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate?

The canonical SMILES for [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate is O=C(/C=C/C[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O)NO.

What is the InChIKey of [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate?

The InChIKey is IVHUHZSFRXEFPY-LWUPOJRFSA-N. The full InChI is InChI=1S/C19H16Br2N2O6/c20-12-9-13(17(25)14(21)10-12)15(7-4-8-16(24)23-28)29-19(27)22-18(26)11-5-2-1-3-6-11/h1-6,8-10,15,25,28H,7H2,(H,23,24)(H,22,26,27)/b8-4+/t15-/m0/s1.

What are the key properties of [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate?

[(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 528.15 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23836400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).