1-imidazol-1-ylpropyl acetate

C8H12N2O2 — CID 126696666

IUPAC1-imidazol-1-ylpropyl acetate
SMILESCCC(OC(C)=O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-3-8(12-7(2)11)10-5-4-9-6-10/h4-6,8H,3H2,1-2H3
InChIKeyNDXZYNZBIMYZCK-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.35
Rot. Bonds3

About 1-imidazol-1-ylpropyl acetate

1-imidazol-1-ylpropyl acetate (PubChem CID 126696666) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-imidazol-1-ylpropyl acetate.

Molecular Properties

Compound Name1-imidazol-1-ylpropyl acetate
PubChem CID126696666
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-imidazol-1-ylpropyl acetate
SMILESCCC(OC(C)=O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-3-8(12-7(2)11)10-5-4-9-6-10/h4-6,8H,3H2,1-2H3
InChIKeyNDXZYNZBIMYZCK-UHFFFAOYSA-N
XLogP1.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
1-(1-methoxybutyl)imidazole
CID 118061867
[(2R)-1-imidazol-1-ylpropan-2-yl] acetate
CID 124636711
ethyl 2-fluoro-2-imidazol-1-ylacetate
CID 79885931
1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
CID 174844768
2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid
CID 70432286
carbonic acid;1-propan-2-ylimidazole
CID 175084414
(3S)-3-imidazol-1-ylheptane-2,6-dione
CID 165036024
3-imidazol-1-ylhexan-2-yl 2-methylprop-2-enoate;hydrobromide
CID 174774166
2-imidazol-1-ylpropanoic acid
CID 16788764
1-(3-ethylpentan-2-yl)imidazole
CID 174620112

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylpropyl acetate?
The IUPAC name of 1-imidazol-1-ylpropyl acetate (CID 126696666) is 1-imidazol-1-ylpropyl acetate.
What is the SMILES notation for 1-imidazol-1-ylpropyl acetate?
The canonical SMILES for 1-imidazol-1-ylpropyl acetate is CCC(OC(C)=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylpropyl acetate?
The InChIKey is NDXZYNZBIMYZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-8(12-7(2)11)10-5-4-9-6-10/h4-6,8H,3H2,1-2H3.
What are the key properties of 1-imidazol-1-ylpropyl acetate?
1-imidazol-1-ylpropyl acetate has a molecular weight of 168.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylpropyl acetate is sourced from PubChem (CID 126696666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).