4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane

C13H24N2O — CID 170584142

IUPAC4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane
SMILESC=C/C=C\c1c(C)[nH]c(=O)n1C.CC.CC
InChIInChI=1S/C9H12N2O.2C2H6/c1-4-5-6-8-7(2)10-9(12)11(8)3;2*1-2/h4-6H,1H2,2-3H3,(H,10,12);2*1-2H3/b6-5-;;
InChIKeyDYPYANVCXSMXPW-XNOMRPDFSA-N
MW224.35 g/mol
LogP3.27
Rot. Bonds2

About 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane

4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane (PubChem CID 170584142) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane
PubChem CID170584142
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane
SMILESC=C/C=C\c1c(C)[nH]c(=O)n1C.CC.CC
InChIInChI=1S/C9H12N2O.2C2H6/c1-4-5-6-8-7(2)10-9(12)11(8)3;2*1-2/h4-6H,1H2,2-3H3,(H,10,12);2*1-2H3/b6-5-;;
InChIKeyDYPYANVCXSMXPW-XNOMRPDFSA-N
XLogP3.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719
3,5-bis[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-1-methylpyridin-4-one
CID 170097280
4-ethenyl-3-methyl-5-(methylideneamino)-1H-imidazol-2-one
CID 143293680
(4Z,5E)-2-[(1Z)-buta-1,3-dienyl]-4-ethylidene-1,3-dimethyl-5-propylidenepyrrole
CID 143828495
4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane
CID 143037368
ethane;4-(ethenyliminomethyl)-5-methyl-3-(1-methylpiperidin-4-yl)-1H-imidazol-2-one
CID 143293690
2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole
CID 166734172
(4E,5E)-1-methyl-5-prop-2-enylidene-4-propylideneimidazolidin-2-one
CID 143877064
6-[(Z)-but-1-enyl]-5-ethenyl-3-methyl-1H-pyrimidine-2,4-dione
CID 129237383
4,5-bis(ethenyl)-3-prop-1-en-2-yl-1H-imidazol-2-one
CID 143009973
4,5-dimethyl-3-propyl-1H-imidazol-2-one
CID 131155621
4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one
CID 146312753

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane (CID 170584142) is 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane is C=C/C=C\c1c(C)[nH]c(=O)n1C.CC.CC.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane?
The InChIKey is DYPYANVCXSMXPW-XNOMRPDFSA-N. The full InChI is InChI=1S/C9H12N2O.2C2H6/c1-4-5-6-8-7(2)10-9(12)11(8)3;2*1-2/h4-6H,1H2,2-3H3,(H,10,12);2*1-2H3/b6-5-;;.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane?
4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane has a molecular weight of 224.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane is sourced from PubChem (CID 170584142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).