1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one

C15H21ClN2O — CID 91174689

IUPAC1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one
SMILESC=Cc1nc(Cl)n(CC(=O)CC(C)(C)C)c1C=CC
InChIInChI=1S/C15H21ClN2O/c1-6-8-13-12(7-2)17-14(16)18(13)10-11(19)9-15(3,4)5/h6-8H,2,9-10H2,1,3-5H3
InChIKeyUODTXJWRNFNTCG-UHFFFAOYSA-N
MW280.80 g/mol
LogP4.22
Rot. Bonds5

About 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one

1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one (PubChem CID 91174689) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one
PubChem CID91174689
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one
SMILESC=Cc1nc(Cl)n(CC(=O)CC(C)(C)C)c1C=CC
InChIInChI=1S/C15H21ClN2O/c1-6-8-13-12(7-2)17-14(16)18(13)10-11(19)9-15(3,4)5/h6-8H,2,9-10H2,1,3-5H3
InChIKeyUODTXJWRNFNTCG-UHFFFAOYSA-N
XLogP4.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one (CID 91174689) is 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one is C=Cc1nc(Cl)n(CC(=O)CC(C)(C)C)c1C=CC.
What is the InChIKey of 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one?
The InChIKey is UODTXJWRNFNTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-6-8-13-12(7-2)17-14(16)18(13)10-11(19)9-15(3,4)5/h6-8H,2,9-10H2,1,3-5H3.
What are the key properties of 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one?
1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one has a molecular weight of 280.80 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-ethenyl-5-prop-1-enylimidazol-1-yl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 91174689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).