1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one

C12H11NO3 — CID 23167214

IUPAC1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(N)c(C(=O)C=C)c(O)c1
InChIInChI=1S/C12H11NO3/c1-3-9(14)7-5-8(13)12(10(15)4-2)11(16)6-7/h3-6,16H,1-2,13H2
InChIKeyPIGQYARKZYJDIN-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.71
Rot. Bonds4

About 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one

1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one (PubChem CID 23167214) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one
PubChem CID23167214
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(N)c(C(=O)C=C)c(O)c1
InChIInChI=1S/C12H11NO3/c1-3-9(14)7-5-8(13)12(10(15)4-2)11(16)6-7/h3-6,16H,1-2,13H2
InChIKeyPIGQYARKZYJDIN-UHFFFAOYSA-N
XLogP1.71
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one (CID 23167214) is 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one is C=CC(=O)c1cc(N)c(C(=O)C=C)c(O)c1.
What is the InChIKey of 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one?
The InChIKey is PIGQYARKZYJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-9(14)7-5-8(13)12(10(15)4-2)11(16)6-7/h3-6,16H,1-2,13H2.
What are the key properties of 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one?
1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one has a molecular weight of 217.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one is sourced from PubChem (CID 23167214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).