(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one

C12H13N3O3 — CID 824329

IUPAC(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one
SMILESCOc1cc(/C=C2\C(=O)N=C(N)N2C)ccc1O
InChIInChI=1S/C12H13N3O3/c1-15-8(11(17)14-12(15)13)5-7-3-4-9(16)10(6-7)18-2/h3-6,16H,1-2H3,(H2,13,14,17)/b8-5+
InChIKeyZIAJUNWHJUKVDF-VMPITWQZSA-N
MW247.25 g/mol
LogP0.53
Rot. Bonds2

About (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one

(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one (PubChem CID 824329) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one
PubChem CID824329
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one
SMILESCOc1cc(/C=C2\C(=O)N=C(N)N2C)ccc1O
InChIInChI=1S/C12H13N3O3/c1-15-8(11(17)14-12(15)13)5-7-3-4-9(16)10(6-7)18-2/h3-6,16H,1-2H3,(H2,13,14,17)/b8-5+
InChIKeyZIAJUNWHJUKVDF-VMPITWQZSA-N
XLogP0.53
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one (CID 824329) is (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one is COc1cc(/C=C2\C(=O)N=C(N)N2C)ccc1O.
What is the InChIKey of (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one?
The InChIKey is ZIAJUNWHJUKVDF-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-15-8(11(17)14-12(15)13)5-7-3-4-9(16)10(6-7)18-2/h3-6,16H,1-2H3,(H2,13,14,17)/b8-5+.
What are the key properties of (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one?
(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one has a molecular weight of 247.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-methylimidazol-4-one is sourced from PubChem (CID 824329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).