(5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one

C13H22N2O — CID 146798510

IUPAC(5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/C(C)(C)C)N=C1C(C)(C)C
InChIInChI=1S/C13H22N2O/c1-12(2,3)8-9-10(16)15(7)11(14-9)13(4,5)6/h8H,1-7H3/b9-8-
InChIKeyRXIPGKCSUMAXIJ-HJWRWDBZSA-N
MW222.33 g/mol
LogP2.83
Rot. Bonds

About (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one

(5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one (PubChem CID 146798510) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one
PubChem CID146798510
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/C(C)(C)C)N=C1C(C)(C)C
InChIInChI=1S/C13H22N2O/c1-12(2,3)8-9-10(16)15(7)11(14-9)13(4,5)6/h8H,1-7H3/b9-8-
InChIKeyRXIPGKCSUMAXIJ-HJWRWDBZSA-N
XLogP2.83
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2,3-dimethyl-5-(2-methylpropylidene)imidazol-4-one
CID 138667666
(5Z)-5-(2,2-dimethylpropylidene)-2,3-dimethylimidazol-4-one
CID 139315215
ethane;(5Z)-5-ethylidene-2,3-dimethylimidazol-4-one
CID 145445213
(5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one
CID 155041565
(5Z)-5-butan-2-ylidene-2-ethyl-3-methylimidazol-4-one
CID 170794421
6-Tert-butyl-2-ethyl-3-methylpyrimidin-4-one
CID 13793882
6-(tert-butyl)-2-isopropyl-3-methylpyrimidin-4(3H)-one
CID 13793883
2,6-Di-tert-butyl-3-methylpyrimidin-4(3H)-one
CID 14566828

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one?
The IUPAC name of (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one (CID 146798510) is (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one.
What is the SMILES notation for (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one?
The canonical SMILES for (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one is CN1C(=O)/C(=C/C(C)(C)C)N=C1C(C)(C)C.
What is the InChIKey of (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one?
The InChIKey is RXIPGKCSUMAXIJ-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H22N2O/c1-12(2,3)8-9-10(16)15(7)11(14-9)13(4,5)6/h8H,1-7H3/b9-8-.
What are the key properties of (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one?
(5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one has a molecular weight of 222.33 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-tert-butyl-5-(2,2-dimethylpropylidene)-3-methylimidazol-4-one is sourced from PubChem (CID 146798510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).