2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one

C18H18N2O4 — CID 174858955

IUPAC2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one
SMILESCC(=NO)C(=O)c1ccccc1.O=CC(Cc1ccccc1)=NO
InChIInChI=1S/2C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8;11-7-9(10-12)6-8-4-2-1-3-5-8/h2-6,12H,1H3;1-5,7,12H,6H2
InChIKeyQXGDHUWVUQTKFB-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.98
Rot. Bonds5

About 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one

2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one (PubChem CID 174858955) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one
PubChem CID174858955
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one
SMILESCC(=NO)C(=O)c1ccccc1.O=CC(Cc1ccccc1)=NO
InChIInChI=1S/2C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8;11-7-9(10-12)6-8-4-2-1-3-5-8/h2-6,12H,1H3;1-5,7,12H,6H2
InChIKeyQXGDHUWVUQTKFB-UHFFFAOYSA-N
XLogP2.98
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one
CID 102583104
2-methylimino-1,3-diphenylpropan-1-one
CID 57257488
N-(1-oxo-1-phenylpropan-2-ylidene)benzamide
CID 23255289
benzene;1-phenylpropan-2-one
CID 21430852
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(Z)-2-benzyl-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 139068935
N-(1,3-diphenylpropan-2-ylideneamino)benzamide
CID 5109505
(E)-2-benzyl-3-iodoprop-2-enal
CID 166527118
(NZ)-N-[(E)-3-phenylpent-3-en-2-ylidene]hydroxylamine
CID 5370538
1-[4-(2-fluorophenyl)phenyl]-2-hydroxyiminopropan-1-one
CID 6710921
formyl formate;1-phenylpropan-2-one
CID 174973991
1,6-diphenylhexane-1,2,3,4,5-pentone
CID 90108390

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one?
The IUPAC name of 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one (CID 174858955) is 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one.
What is the SMILES notation for 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one?
The canonical SMILES for 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one is CC(=NO)C(=O)c1ccccc1.O=CC(Cc1ccccc1)=NO.
What is the InChIKey of 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one?
The InChIKey is QXGDHUWVUQTKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8;11-7-9(10-12)6-8-4-2-1-3-5-8/h2-6,12H,1H3;1-5,7,12H,6H2.
What are the key properties of 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one?
2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one has a molecular weight of 326.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-3-phenylpropanal;2-hydroxyimino-1-phenylpropan-1-one is sourced from PubChem (CID 174858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).