1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one

C11H16N2O — CID 103455586

IUPAC1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one
SMILESCCn1ccnc1CC(=O)C=C(C)C
InChIInChI=1S/C11H16N2O/c1-4-13-6-5-12-11(13)8-10(14)7-9(2)3/h5-7H,4,8H2,1-3H3
InChIKeyHOQFCJVMMALKON-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.98
Rot. Bonds4

About 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one

1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one (PubChem CID 103455586) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one
PubChem CID103455586
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one
SMILESCCn1ccnc1CC(=O)C=C(C)C
InChIInChI=1S/C11H16N2O/c1-4-13-6-5-12-11(13)8-10(14)7-9(2)3/h5-7H,4,8H2,1-3H3
InChIKeyHOQFCJVMMALKON-UHFFFAOYSA-N
XLogP1.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one (CID 103455586) is 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one is CCn1ccnc1CC(=O)C=C(C)C.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one?
The InChIKey is HOQFCJVMMALKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-4-13-6-5-12-11(13)8-10(14)7-9(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one?
1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 103455586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).