1-(3-propylimidazol-4-yl)pentane-1,4-dione

C11H16N2O2 — CID 66131342

IUPAC1-(3-propylimidazol-4-yl)pentane-1,4-dione
SMILESCCCn1cncc1C(=O)CCC(C)=O
InChIInChI=1S/C11H16N2O2/c1-3-6-13-8-12-7-10(13)11(15)5-4-9(2)14/h7-8H,3-6H2,1-2H3
InChIKeyBQYVOSGZZRVHCG-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.85
Rot. Bonds6

About 1-(3-propylimidazol-4-yl)pentane-1,4-dione

1-(3-propylimidazol-4-yl)pentane-1,4-dione (PubChem CID 66131342) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(3-propylimidazol-4-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(3-propylimidazol-4-yl)pentane-1,4-dione
PubChem CID66131342
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(3-propylimidazol-4-yl)pentane-1,4-dione
SMILESCCCn1cncc1C(=O)CCC(C)=O
InChIInChI=1S/C11H16N2O2/c1-3-6-13-8-12-7-10(13)11(15)5-4-9(2)14/h7-8H,3-6H2,1-2H3
InChIKeyBQYVOSGZZRVHCG-UHFFFAOYSA-N
XLogP1.85
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propylimidazol-4-yl)pentane-1,4-dione?
The IUPAC name of 1-(3-propylimidazol-4-yl)pentane-1,4-dione (CID 66131342) is 1-(3-propylimidazol-4-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(3-propylimidazol-4-yl)pentane-1,4-dione?
The canonical SMILES for 1-(3-propylimidazol-4-yl)pentane-1,4-dione is CCCn1cncc1C(=O)CCC(C)=O.
What is the InChIKey of 1-(3-propylimidazol-4-yl)pentane-1,4-dione?
The InChIKey is BQYVOSGZZRVHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-6-13-8-12-7-10(13)11(15)5-4-9(2)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(3-propylimidazol-4-yl)pentane-1,4-dione?
1-(3-propylimidazol-4-yl)pentane-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propylimidazol-4-yl)pentane-1,4-dione is sourced from PubChem (CID 66131342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).