(E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one

C10H12N2O2 — CID 174275229

IUPAC(E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C(/N)c1cncc(O)c1C
InChIInChI=1S/C10H12N2O2/c1-6(13)3-9(11)8-4-12-5-10(14)7(8)2/h3-5,14H,11H2,1-2H3/b9-3+
InChIKeyGJBATYBBDDRUJB-YCRREMRBSA-N
MW192.22 g/mol
LogP0.98
Rot. Bonds2

About (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one

(E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one (PubChem CID 174275229) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one
PubChem CID174275229
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C(/N)c1cncc(O)c1C
InChIInChI=1S/C10H12N2O2/c1-6(13)3-9(11)8-4-12-5-10(14)7(8)2/h3-5,14H,11H2,1-2H3/b9-3+
InChIKeyGJBATYBBDDRUJB-YCRREMRBSA-N
XLogP0.98
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one?
The IUPAC name of (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one (CID 174275229) is (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one?
The canonical SMILES for (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one is CC(=O)/C=C(/N)c1cncc(O)c1C.
What is the InChIKey of (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one?
The InChIKey is GJBATYBBDDRUJB-YCRREMRBSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6(13)3-9(11)8-4-12-5-10(14)7(8)2/h3-5,14H,11H2,1-2H3/b9-3+.
What are the key properties of (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one?
(E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one has a molecular weight of 192.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(5-hydroxy-4-methyl-3-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 174275229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).