(E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one

C10H11NO2 — CID 23591370

IUPAC(E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(O)cc1N
InChIInChI=1S/C10H11NO2/c1-7(12)2-3-8-4-5-9(13)6-10(8)11/h2-6,13H,11H2,1H3/b3-2+
InChIKeyCZKVBHJBTOURNC-NSCUHMNNSA-N
MW177.20 g/mol
LogP1.58
Rot. Bonds2

About (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one

(E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one (PubChem CID 23591370) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one
PubChem CID23591370
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(O)cc1N
InChIInChI=1S/C10H11NO2/c1-7(12)2-3-8-4-5-9(13)6-10(8)11/h2-6,13H,11H2,1H3/b3-2+
InChIKeyCZKVBHJBTOURNC-NSCUHMNNSA-N
XLogP1.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one (CID 23591370) is (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one is CC(=O)/C=C/c1ccc(O)cc1N.
What is the InChIKey of (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one?
The InChIKey is CZKVBHJBTOURNC-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7(12)2-3-8-4-5-9(13)6-10(8)11/h2-6,13H,11H2,1H3/b3-2+.
What are the key properties of (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one?
(E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one has a molecular weight of 177.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one is sourced from PubChem (CID 23591370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).