(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one

C11H16N2O — CID 103454256

IUPAC(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1nccn1CCC
InChIInChI=1S/C11H16N2O/c1-3-5-6-10(14)11-12-7-9-13(11)8-4-2/h5-7,9H,3-4,8H2,1-2H3/b6-5+
InChIKeyOUWDSXUMHUEEOS-AATRIKPKSA-N
MW192.26 g/mol
LogP2.44
Rot. Bonds5

About (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one

(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one (PubChem CID 103454256) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one
PubChem CID103454256
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1nccn1CCC
InChIInChI=1S/C11H16N2O/c1-3-5-6-10(14)11-12-7-9-13(11)8-4-2/h5-7,9H,3-4,8H2,1-2H3/b6-5+
InChIKeyOUWDSXUMHUEEOS-AATRIKPKSA-N
XLogP2.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.44
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

(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one
CID 103447433
2,2-difluoro-1-(1-propylimidazol-2-yl)ethanone
CID 112574278
1-(1-propylimidazol-2-yl)pentan-1-one
CID 79404906
2-methoxy-1-(1-propylimidazol-2-yl)ethanone
CID 63977312
3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100693
4-hydroxy-1-(1-propylimidazol-2-yl)butan-1-one
CID 106677480
1-(1-propylimidazol-2-yl)heptan-1-one
CID 114972716
1-(1-propylimidazol-2-yl)-2-propylsulfanylethanone
CID 65129636
(4-methylthiophen-3-yl)-(1-propylimidazol-2-yl)methanone
CID 79807838
(1-methoxycyclobutyl)-(1-propylimidazol-2-yl)methanone
CID 116706985
1-(1-ethylimidazol-2-yl)prop-2-en-1-one
CID 103453576
(2,6-dimethylphenyl)-(1-propylimidazol-2-yl)methanone
CID 114026338

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one (CID 103454256) is (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one is CC/C=C/C(=O)c1nccn1CCC.
What is the InChIKey of (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one?
The InChIKey is OUWDSXUMHUEEOS-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16N2O/c1-3-5-6-10(14)11-12-7-9-13(11)8-4-2/h5-7,9H,3-4,8H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one?
(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one is sourced from PubChem (CID 103454256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).