ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one

C9H14N2O — CID 91008820

IUPACethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
SMILESCC.CC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C7H8N2O.C2H6/c1-6(10)2-3-7-4-8-5-9-7;1-2/h2-5H,1H3,(H,8,9);1-2H3/b3-2+;
InChIKeyYUFUIXSHTKKLBR-SQQVDAMQSA-N
MW166.22 g/mol
LogP2.04
Rot. Bonds2

About ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one

ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one (PubChem CID 91008820) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
PubChem CID91008820
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Nameethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
SMILESCC.CC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C7H8N2O.C2H6/c1-6(10)2-3-7-4-8-5-9-7;1-2/h2-5H,1H3,(H,8,9);1-2H3/b3-2+;
InChIKeyYUFUIXSHTKKLBR-SQQVDAMQSA-N
XLogP2.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.04
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 ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one?
The IUPAC name of ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one (CID 91008820) is ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one.
What is the SMILES notation for ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one?
The canonical SMILES for ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one is CC.CC(=O)/C=C/c1cnc[nH]1.
What is the InChIKey of ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one?
The InChIKey is YUFUIXSHTKKLBR-SQQVDAMQSA-N. The full InChI is InChI=1S/C7H8N2O.C2H6/c1-6(10)2-3-7-4-8-5-9-7;1-2/h2-5H,1H3,(H,8,9);1-2H3/b3-2+;.
What are the key properties of ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one?
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 91008820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).