(2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one

C10H10N2O3 — CID 135459494

IUPAC(2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one
SMILESCC(=N\O)/C(=N\O)C(=O)c1ccccc1
InChIInChI=1S/C10H10N2O3/c1-7(11-14)9(12-15)10(13)8-5-3-2-4-6-8/h2-6,14-15H,1H3/b11-7+,12-9+
InChIKeyUFIJWQKLMBHNLN-HNWKWBPYSA-N
MW206.20 g/mol
LogP1.55
Rot. Bonds3

About (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one

(2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one (PubChem CID 135459494) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one
PubChem CID135459494
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name(2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one
SMILESCC(=N\O)/C(=N\O)C(=O)c1ccccc1
InChIInChI=1S/C10H10N2O3/c1-7(11-14)9(12-15)10(13)8-5-3-2-4-6-8/h2-6,14-15H,1H3/b11-7+,12-9+
InChIKeyUFIJWQKLMBHNLN-HNWKWBPYSA-N
XLogP1.55
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-1,2-propanedione-2-oxime
CID 9566063
1,2-Propanedione, 1-phenyl-, 2-oxime
CID 6399024
Isonitrosoacetophenone
CID 9566037
2-(Hydroxyimino)-2,3-dihydro-1H-inden-1-one
CID 6399489
(1E)-1,2-Diphenyl-1,2-ethanedione 1-oxime
CID 6399014
1-(Hydroxyimino)-1-phenylacetone
CID 9561212
1-(4-Bromophenyl)-2-(hydroxyimino)butan-1-one
CID 6401003
Ethanone, diazodiphenyl-
CID 137954
Benzil (Z)-monoxime
CID 6398987
3-[3-[(4-Oxo-4-phenylbutan-2-ylidene)amino]propylimino]-1-phenylbutan-1-one
CID 329411
(Z)-N-(1-oxo-1H-inden-2(3H)-ylidene)methanamine oxide
CID 660555
2-Hydroxyimino-1-tetralone
CID 6813148

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one?
The IUPAC name of (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one (CID 135459494) is (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one.
What is the SMILES notation for (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one?
The canonical SMILES for (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one is CC(=N\O)/C(=N\O)C(=O)c1ccccc1.
What is the InChIKey of (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one?
The InChIKey is UFIJWQKLMBHNLN-HNWKWBPYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-7(11-14)9(12-15)10(13)8-5-3-2-4-6-8/h2-6,14-15H,1H3/b11-7+,12-9+.
What are the key properties of (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one?
(2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one has a molecular weight of 206.20 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis(hydroxyimino)-1-phenylbutan-1-one is sourced from PubChem (CID 135459494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).