2-(3,4-dihydroxybutylideneamino)-1-phenylethanone

C12H15NO3 — CID 57141172

IUPAC2-(3,4-dihydroxybutylideneamino)-1-phenylethanone
SMILESO=C(C/N=C/CC(O)CO)c1ccccc1
InChIInChI=1S/C12H15NO3/c14-9-11(15)6-7-13-8-12(16)10-4-2-1-3-5-10/h1-5,7,11,14-15H,6,8-9H2/b13-7+
InChIKeyFBOYGFVEYMCPJW-NTUHNPAUSA-N
MW221.26 g/mol
LogP0.68
Rot. Bonds6

About 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone

2-(3,4-dihydroxybutylideneamino)-1-phenylethanone (PubChem CID 57141172) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,4-dihydroxybutylideneamino)-1-phenylethanone
PubChem CID57141172
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(3,4-dihydroxybutylideneamino)-1-phenylethanone
SMILESO=C(C/N=C/CC(O)CO)c1ccccc1
InChIInChI=1S/C12H15NO3/c14-9-11(15)6-7-13-8-12(16)10-4-2-1-3-5-10/h1-5,7,11,14-15H,6,8-9H2/b13-7+
InChIKeyFBOYGFVEYMCPJW-NTUHNPAUSA-N
XLogP0.68
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one
CID 79671180
benzene;2-hydroxy-1-phenylethanone
CID 174663024
2,3-dihydroxypropyl-ethyl-phenacylsulfanium
CID 23522374
4-[2-[(4-oxo-4-phenylbutylidene)amino]ethylimino]-1-phenylbutan-1-one
CID 71435376
methyl benzoate;propane-1,2,3-triol
CID 141209730
azane;2-hydroxy-1-phenylethanone
CID 161228887
4-bromo-3-hydroxy-1-phenylbutan-1-one
CID 13032297
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone?
The IUPAC name of 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone (CID 57141172) is 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone.
What is the SMILES notation for 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone?
The canonical SMILES for 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone is O=C(C/N=C/CC(O)CO)c1ccccc1.
What is the InChIKey of 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone?
The InChIKey is FBOYGFVEYMCPJW-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H15NO3/c14-9-11(15)6-7-13-8-12(16)10-4-2-1-3-5-10/h1-5,7,11,14-15H,6,8-9H2/b13-7+.
What are the key properties of 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone?
2-(3,4-dihydroxybutylideneamino)-1-phenylethanone has a molecular weight of 221.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxybutylideneamino)-1-phenylethanone is sourced from PubChem (CID 57141172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).