(E)-4-(1H-imidazol-2-yl)but-3-en-2-one

C7H8N2O — CID 12689514

IUPAC(E)-4-(1H-imidazol-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ncc[nH]1
InChIInChI=1S/C7H8N2O/c1-6(10)2-3-7-8-4-5-9-7/h2-5H,1H3,(H,8,9)/b3-2+
InChIKeyUUYBPRADVKXGFI-NSCUHMNNSA-N
MW136.15 g/mol
LogP1.01
Rot. Bonds2

About (E)-4-(1H-imidazol-2-yl)but-3-en-2-one

(E)-4-(1H-imidazol-2-yl)but-3-en-2-one (PubChem CID 12689514) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is (E)-4-(1H-imidazol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1H-imidazol-2-yl)but-3-en-2-one
PubChem CID12689514
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name(E)-4-(1H-imidazol-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ncc[nH]1
InChIInChI=1S/C7H8N2O/c1-6(10)2-3-7-8-4-5-9-7/h2-5H,1H3,(H,8,9)/b3-2+
InChIKeyUUYBPRADVKXGFI-NSCUHMNNSA-N
XLogP1.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-imidazol-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1H-imidazol-2-yl)but-3-en-2-one (CID 12689514) is (E)-4-(1H-imidazol-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1H-imidazol-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1H-imidazol-2-yl)but-3-en-2-one is CC(=O)/C=C/c1ncc[nH]1.
What is the InChIKey of (E)-4-(1H-imidazol-2-yl)but-3-en-2-one?
The InChIKey is UUYBPRADVKXGFI-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8N2O/c1-6(10)2-3-7-8-4-5-9-7/h2-5H,1H3,(H,8,9)/b3-2+.
What are the key properties of (E)-4-(1H-imidazol-2-yl)but-3-en-2-one?
(E)-4-(1H-imidazol-2-yl)but-3-en-2-one has a molecular weight of 136.15 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1H-imidazol-2-yl)but-3-en-2-one is sourced from PubChem (CID 12689514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).