4-(2-methylimidazol-1-yl)butan-2-one

C8H12N2O — CID 43121484

IUPAC4-(2-methylimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1ccnc1C
InChIInChI=1S/C8H12N2O/c1-7(11)3-5-10-6-4-9-8(10)2/h4,6H,3,5H2,1-2H3
InChIKeyMRJRDSXSZGRGPA-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.17
Rot. Bonds3

About 4-(2-methylimidazol-1-yl)butan-2-one

4-(2-methylimidazol-1-yl)butan-2-one (PubChem CID 43121484) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)butan-2-one
PubChem CID43121484
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name4-(2-methylimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1ccnc1C
InChIInChI=1S/C8H12N2O/c1-7(11)3-5-10-6-4-9-8(10)2/h4,6H,3,5H2,1-2H3
InChIKeyMRJRDSXSZGRGPA-UHFFFAOYSA-N
XLogP1.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid
CID 77005713
N-[4-(2-methylimidazol-1-yl)but-1-en-2-yl]hydroxylamine
CID 59872483
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one
CID 131186404
3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid
CID 61493699
3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493428
4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
CID 71342023
tris(2-methyl-1-propylimidazole);trihydroiodide
CID 173173325
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
N-ethyl-7-(2-methylimidazol-1-yl)heptanamide
CID 54522614

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)butan-2-one?
The IUPAC name of 4-(2-methylimidazol-1-yl)butan-2-one (CID 43121484) is 4-(2-methylimidazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)butan-2-one?
The canonical SMILES for 4-(2-methylimidazol-1-yl)butan-2-one is CC(=O)CCn1ccnc1C.
What is the InChIKey of 4-(2-methylimidazol-1-yl)butan-2-one?
The InChIKey is MRJRDSXSZGRGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(11)3-5-10-6-4-9-8(10)2/h4,6H,3,5H2,1-2H3.
What are the key properties of 4-(2-methylimidazol-1-yl)butan-2-one?
4-(2-methylimidazol-1-yl)butan-2-one has a molecular weight of 152.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)butan-2-one is sourced from PubChem (CID 43121484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).