[4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid

C13H18BN3O5 — CID 42618309

IUPAC[4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid
SMILESO=C(CCCCC(=O)N/N=C/c1ccc(B(O)O)cc1)NO
InChIInChI=1S/C13H18BN3O5/c18-12(3-1-2-4-13(19)17-22)16-15-9-10-5-7-11(8-6-10)14(20)21/h5-9,20-22H,1-4H2,(H,16,18)(H,17,19)/b15-9+
InChIKeyDJUIGODVOSDCOH-OQLLNIDSSA-N
MW307.11 g/mol
LogP-1.12
Rot. Bonds8

About [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid

[4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid (PubChem CID 42618309) has the molecular formula C13H18BN3O5 and a molecular weight of 307.11 g/mol. Its IUPAC name is [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid
PubChem CID42618309
Molecular FormulaC13H18BN3O5
Molecular Weight307.11 g/mol
Exact Mass307.13
IUPAC Name[4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid
SMILESO=C(CCCCC(=O)N/N=C/c1ccc(B(O)O)cc1)NO
InChIInChI=1S/C13H18BN3O5/c18-12(3-1-2-4-13(19)17-22)16-15-9-10-5-7-11(8-6-10)14(20)21/h5-9,20-22H,1-4H2,(H,16,18)(H,17,19)/b15-9+
InChIKeyDJUIGODVOSDCOH-OQLLNIDSSA-N
XLogP-1.12
TPSA131.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid?
The IUPAC name of [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid (CID 42618309) is [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid is O=C(CCCCC(=O)N/N=C/c1ccc(B(O)O)cc1)NO.
What is the InChIKey of [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid?
The InChIKey is DJUIGODVOSDCOH-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18BN3O5/c18-12(3-1-2-4-13(19)17-22)16-15-9-10-5-7-11(8-6-10)14(20)21/h5-9,20-22H,1-4H2,(H,16,18)(H,17,19)/b15-9+.
What are the key properties of [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid?
[4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid has a molecular weight of 307.11 g/mol, XLogP of -1.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[6-(hydroxyamino)-6-oxohexanoyl]hydrazinylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 42618309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).