4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one

C11H13NO3 — CID 129065252

IUPAC4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one
SMILES[H]/N=C(/C(=O)c1ccccc1)C(CO)CO
InChIInChI=1S/C11H13NO3/c12-10(9(6-13)7-14)11(15)8-4-2-1-3-5-8/h1-5,9,12-14H,6-7H2/b12-10+
InChIKeySSWGGBSJWWZSGJ-ZRDIBKRKSA-N
MW207.23 g/mol
LogP0.49
Rot. Bonds5

About 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one

4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one (PubChem CID 129065252) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one
PubChem CID129065252
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one
SMILES[H]/N=C(/C(=O)c1ccccc1)C(CO)CO
InChIInChI=1S/C11H13NO3/c12-10(9(6-13)7-14)11(15)8-4-2-1-3-5-8/h1-5,9,12-14H,6-7H2/b12-10+
InChIKeySSWGGBSJWWZSGJ-ZRDIBKRKSA-N
XLogP0.49
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one?
The IUPAC name of 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one (CID 129065252) is 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one.
What is the SMILES notation for 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one?
The canonical SMILES for 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one is [H]/N=C(/C(=O)c1ccccc1)C(CO)CO.
What is the InChIKey of 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one?
The InChIKey is SSWGGBSJWWZSGJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H13NO3/c12-10(9(6-13)7-14)11(15)8-4-2-1-3-5-8/h1-5,9,12-14H,6-7H2/b12-10+.
What are the key properties of 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one?
4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one has a molecular weight of 207.23 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(hydroxymethyl)-2-imino-1-phenylbutan-1-one is sourced from PubChem (CID 129065252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).