N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide

C11H13N3O4 — CID 163128119

IUPACN-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide
SMILESCC(=O)C(/N=N/c1cccc([NH+]([O-])O)c1)=C(C)O
InChIInChI=1S/C11H13N3O4/c1-7(15)11(8(2)16)13-12-9-4-3-5-10(6-9)14(17)18/h3-6,14-15,17H,1-2H3/b11-7?,13-12+
InChIKeyLEZSOZWDKDKYRJ-ZEGUBOMWSA-N
MW251.24 g/mol
LogP1.55
Rot. Bonds4

About N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide

N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide (PubChem CID 163128119) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide
PubChem CID163128119
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC NameN-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide
SMILESCC(=O)C(/N=N/c1cccc([NH+]([O-])O)c1)=C(C)O
InChIInChI=1S/C11H13N3O4/c1-7(15)11(8(2)16)13-12-9-4-3-5-10(6-9)14(17)18/h3-6,14-15,17H,1-2H3/b11-7?,13-12+
InChIKeyLEZSOZWDKDKYRJ-ZEGUBOMWSA-N
XLogP1.55
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-3-[[3-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]diazenyl]pent-3-en-2-one
CID 177384143
(Z)-3-[(3-fluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135672253
(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
CID 135671312
3-[(2,6-dimethylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 136738719
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135496450
(Z)-3-[(2,6-difluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135411653
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
CID 135421502
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
(E)-2-[(3-chlorophenyl)diazenyl]-3-hydroxy-N-methylbut-2-enamide
CID 135624061
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163159253

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide (CID 163128119) is N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide is CC(=O)C(/N=N/c1cccc([NH+]([O-])O)c1)=C(C)O.
What is the InChIKey of N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide?
The InChIKey is LEZSOZWDKDKYRJ-ZEGUBOMWSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7(15)11(8(2)16)13-12-9-4-3-5-10(6-9)14(17)18/h3-6,14-15,17H,1-2H3/b11-7?,13-12+.
What are the key properties of N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide?
N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide has a molecular weight of 251.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide is sourced from PubChem (CID 163128119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).