1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate

C9H17N2O- — CID 58841195

IUPAC1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate
SMILESCCC([O-])CN1C=CN(C)C1C
InChIInChI=1S/C9H17N2O/c1-4-9(12)7-11-6-5-10(3)8(11)2/h5-6,8-9H,4,7H2,1-3H3/q-1
InChIKeyWPUCRVKCAMYVCY-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.19
Rot. Bonds3

About 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate

1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate (PubChem CID 58841195) has the molecular formula C9H17N2O- and a molecular weight of 169.25 g/mol. Its IUPAC name is 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate.

Molecular Properties

Compound Name1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate
PubChem CID58841195
Molecular FormulaC9H17N2O-
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Name1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate
SMILESCCC([O-])CN1C=CN(C)C1C
InChIInChI=1S/C9H17N2O/c1-4-9(12)7-11-6-5-10(3)8(11)2/h5-6,8-9H,4,7H2,1-3H3/q-1
InChIKeyWPUCRVKCAMYVCY-UHFFFAOYSA-N
XLogP0.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate?
The IUPAC name of 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate (CID 58841195) is 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate.
What is the SMILES notation for 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate?
The canonical SMILES for 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate is CCC([O-])CN1C=CN(C)C1C.
What is the InChIKey of 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate?
The InChIKey is WPUCRVKCAMYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O/c1-4-9(12)7-11-6-5-10(3)8(11)2/h5-6,8-9H,4,7H2,1-3H3/q-1.
What are the key properties of 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate?
1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate has a molecular weight of 169.25 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-2H-imidazol-1-yl)butan-2-olate is sourced from PubChem (CID 58841195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).