1-(4-hydroxyphenyl)-3-iminobutan-1-one

C10H11NO2 — CID 163876053

IUPAC1-(4-hydroxyphenyl)-3-iminobutan-1-one
SMILES[H]/N=C(\C)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C10H11NO2/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6H2,1H3/b11-7+
InChIKeyPOYLQIGUNHJYAZ-YRNVUSSQSA-N
MW177.20 g/mol
LogP2.00
Rot. Bonds3

About 1-(4-hydroxyphenyl)-3-iminobutan-1-one

1-(4-hydroxyphenyl)-3-iminobutan-1-one (PubChem CID 163876053) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-iminobutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-iminobutan-1-one
PubChem CID163876053
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-(4-hydroxyphenyl)-3-iminobutan-1-one
SMILES[H]/N=C(\C)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C10H11NO2/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6H2,1H3/b11-7+
InChIKeyPOYLQIGUNHJYAZ-YRNVUSSQSA-N
XLogP2.00
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-iminobutan-1-one?
The IUPAC name of 1-(4-hydroxyphenyl)-3-iminobutan-1-one (CID 163876053) is 1-(4-hydroxyphenyl)-3-iminobutan-1-one.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-iminobutan-1-one?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-iminobutan-1-one is [H]/N=C(\C)CC(=O)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-iminobutan-1-one?
The InChIKey is POYLQIGUNHJYAZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7(11)6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6H2,1H3/b11-7+.
What are the key properties of 1-(4-hydroxyphenyl)-3-iminobutan-1-one?
1-(4-hydroxyphenyl)-3-iminobutan-1-one has a molecular weight of 177.20 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-iminobutan-1-one is sourced from PubChem (CID 163876053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).