(E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one

C11H16N2O — CID 46856531

IUPAC(E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one
SMILES[2H]/C(=C\C(C)(C)C)C(=O)c1nccn1C
InChIInChI=1S/C11H16N2O/c1-11(2,3)6-5-9(14)10-12-7-8-13(10)4/h5-8H,1-4H3/b6-5+/i5D
InChIKeyDYXLIKSWSNHKBM-GVQVBZPMSA-N
MW193.27 g/mol
LogP2.21
Rot. Bonds2

About (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one

(E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one (PubChem CID 46856531) has the molecular formula C11H16N2O and a molecular weight of 193.27 g/mol. Its IUPAC name is (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one
PubChem CID46856531
Molecular FormulaC11H16N2O
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name(E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one
SMILES[2H]/C(=C\C(C)(C)C)C(=O)c1nccn1C
InChIInChI=1S/C11H16N2O/c1-11(2,3)6-5-9(14)10-12-7-8-13(10)4/h5-8H,1-4H3/b6-5+/i5D
InChIKeyDYXLIKSWSNHKBM-GVQVBZPMSA-N
XLogP2.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Methyl-1H-imidazol-2-yl)ethan-1-one
CID 14339671
(1E,4E)-1,5-bis(1-methylimidazol-2-yl)penta-1,4-dien-3-one
CID 76311140
(1E,4E)-1,5-bis[1-(2-methylpropyl)imidazol-2-yl]penta-1,4-dien-3-one
CID 76318343
(1E,4E)-1,5-bis(1-ethylimidazol-2-yl)penta-1,4-dien-3-one
CID 122177386
(1E,4E)-1,5-bis(1-propylimidazol-2-yl)penta-1,4-dien-3-one
CID 122177387
(1E,4E)-1,5-bis(1-butylimidazol-2-yl)penta-1,4-dien-3-one
CID 122177388
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
(E)-1-(1-Isopropyl-1H-imidazol-2-yl)but-2-en-1-one
CID 11499311
(e)-1-(1-Methyl-1h-imidazol-2-yl)but-2-en-1-one
CID 11845347
(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-penten-1-one
CID 46856541
ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate
CID 11845349
(E)-4-Methyl-1-(1-methyl-1H-imidazole-2-yl)-pent-2-en-1-one
CID 46856538

Frequently Asked Questions

What is the IUPAC name of (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
The IUPAC name of (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one (CID 46856531) is (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
The canonical SMILES for (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one is [2H]/C(=C\C(C)(C)C)C(=O)c1nccn1C.
What is the InChIKey of (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
The InChIKey is DYXLIKSWSNHKBM-GVQVBZPMSA-N. The full InChI is InChI=1S/C11H16N2O/c1-11(2,3)6-5-9(14)10-12-7-8-13(10)4/h5-8H,1-4H3/b6-5+/i5D.
What are the key properties of (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
(E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one has a molecular weight of 193.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-deuterio-4,4-dimethyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one is sourced from PubChem (CID 46856531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).