butan-2-one;1-methylimidazole

C8H14N2O — CID 161297940

IUPACbutan-2-one;1-methylimidazole
SMILESCCC(C)=O.Cn1ccnc1
InChIInChI=1S/C4H6N2.C4H8O/c1-6-3-2-5-4-6;1-3-4(2)5/h2-4H,1H3;3H2,1-2H3
InChIKeyVHFKVPUKFXNSST-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.41
Rot. Bonds1

About butan-2-one;1-methylimidazole

butan-2-one;1-methylimidazole (PubChem CID 161297940) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is butan-2-one;1-methylimidazole.

Molecular Properties

Compound Namebutan-2-one;1-methylimidazole
PubChem CID161297940
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Namebutan-2-one;1-methylimidazole
SMILESCCC(C)=O.Cn1ccnc1
InChIInChI=1S/C4H6N2.C4H8O/c1-6-3-2-5-4-6;1-3-4(2)5/h2-4H,1H3;3H2,1-2H3
InChIKeyVHFKVPUKFXNSST-UHFFFAOYSA-N
XLogP1.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze butan-2-one;1-methylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanedioic acid;1-methylimidazole
CID 158507088
chloroethane;1-methylimidazole
CID 67152789
aluminum;bis(1-methylimidazole);trichloride
CID 22075407
hydron;1-methylimidazole
CID 67251829
2-aminoacetic acid;1-methylimidazole;propan-1-amine
CID 175499641
1-methylimidazole;phosphoric acid;hexahydrofluoride
CID 158112836
azane;1-methylimidazole;platinum(2+);dichloride
CID 10270176
CID 173148040
CID 173148040
ethene;1-methylimidazole
CID 70468306
2-methylbutane;1-methylimidazole
CID 126686522
1-methylimidazole;propan-1-amine;hydrobromide
CID 175425502
barium(2+);ethane;1-methylimidazole;difluoride
CID 144994303

Frequently Asked Questions

What is the IUPAC name of butan-2-one;1-methylimidazole?
The IUPAC name of butan-2-one;1-methylimidazole (CID 161297940) is butan-2-one;1-methylimidazole.
What is the SMILES notation for butan-2-one;1-methylimidazole?
The canonical SMILES for butan-2-one;1-methylimidazole is CCC(C)=O.Cn1ccnc1.
What is the InChIKey of butan-2-one;1-methylimidazole?
The InChIKey is VHFKVPUKFXNSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H8O/c1-6-3-2-5-4-6;1-3-4(2)5/h2-4H,1H3;3H2,1-2H3.
What are the key properties of butan-2-one;1-methylimidazole?
butan-2-one;1-methylimidazole has a molecular weight of 154.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1-methylimidazole is sourced from PubChem (CID 161297940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).