buta-1,3-diene;ethane;1-imidazol-1-ylethanone

C11H18N2O — CID 143773294

IUPACbuta-1,3-diene;ethane;1-imidazol-1-ylethanone
SMILESC=CC=C.CC.CC(=O)n1ccnc1
InChIInChI=1S/C5H6N2O.C4H6.C2H6/c1-5(8)7-3-2-6-4-7;1-3-4-2;1-2/h2-4H,1H3;3-4H,1-2H2;1-2H3
InChIKeyULERQEPZWLRXQM-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.93
Rot. Bonds1

About buta-1,3-diene;ethane;1-imidazol-1-ylethanone

buta-1,3-diene;ethane;1-imidazol-1-ylethanone (PubChem CID 143773294) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is buta-1,3-diene;ethane;1-imidazol-1-ylethanone.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;1-imidazol-1-ylethanone
PubChem CID143773294
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Namebuta-1,3-diene;ethane;1-imidazol-1-ylethanone
SMILESC=CC=C.CC.CC(=O)n1ccnc1
InChIInChI=1S/C5H6N2O.C4H6.C2H6/c1-5(8)7-3-2-6-4-7;1-3-4-2;1-2/h2-4H,1H3;3-4H,1-2H2;1-2H3
InChIKeyULERQEPZWLRXQM-UHFFFAOYSA-N
XLogP2.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl hydrogen carbonate;1-prop-1-en-2-ylimidazole
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S-methyl imidazole-1-carbothioate
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cyclopropyl imidazole-1-carboxylate;ethane;pent-1-ene
CID 144871920
(4-ethenylphenyl)-imidazol-1-ylmethanone
CID 140908417
imidazole-1-carboxamide;propan-2-ol
CID 121360857
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
1-imidazol-1-ylpropane-1,2-dithione
CID 87350552
(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 135232094
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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;1-imidazol-1-ylethanone?
The IUPAC name of buta-1,3-diene;ethane;1-imidazol-1-ylethanone (CID 143773294) is buta-1,3-diene;ethane;1-imidazol-1-ylethanone.
What is the SMILES notation for buta-1,3-diene;ethane;1-imidazol-1-ylethanone?
The canonical SMILES for buta-1,3-diene;ethane;1-imidazol-1-ylethanone is C=CC=C.CC.CC(=O)n1ccnc1.
What is the InChIKey of buta-1,3-diene;ethane;1-imidazol-1-ylethanone?
The InChIKey is ULERQEPZWLRXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.C4H6.C2H6/c1-5(8)7-3-2-6-4-7;1-3-4-2;1-2/h2-4H,1H3;3-4H,1-2H2;1-2H3.
What are the key properties of buta-1,3-diene;ethane;1-imidazol-1-ylethanone?
buta-1,3-diene;ethane;1-imidazol-1-ylethanone has a molecular weight of 194.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;1-imidazol-1-ylethanone is sourced from PubChem (CID 143773294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).