3-butan-2-yl-1H-imidazol-2-one

C7H12N2O — CID 103124986

IUPAC3-butan-2-yl-1H-imidazol-2-one
SMILESCCC(C)n1cc[nH]c1=O
InChIInChI=1S/C7H12N2O/c1-3-6(2)9-5-4-8-7(9)10/h4-6H,3H2,1-2H3,(H,8,10)
InChIKeyAXIMKNGKTFQAIO-UHFFFAOYSA-N
MW140.19 g/mol
LogP1.15
Rot. Bonds2

About 3-butan-2-yl-1H-imidazol-2-one

3-butan-2-yl-1H-imidazol-2-one (PubChem CID 103124986) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 3-butan-2-yl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-butan-2-yl-1H-imidazol-2-one
PubChem CID103124986
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name3-butan-2-yl-1H-imidazol-2-one
SMILESCCC(C)n1cc[nH]c1=O
InChIInChI=1S/C7H12N2O/c1-3-6(2)9-5-4-8-7(9)10/h4-6H,3H2,1-2H3,(H,8,10)
InChIKeyAXIMKNGKTFQAIO-UHFFFAOYSA-N
XLogP1.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1H-imidazol-2-one?
The IUPAC name of 3-butan-2-yl-1H-imidazol-2-one (CID 103124986) is 3-butan-2-yl-1H-imidazol-2-one.
What is the SMILES notation for 3-butan-2-yl-1H-imidazol-2-one?
The canonical SMILES for 3-butan-2-yl-1H-imidazol-2-one is CCC(C)n1cc[nH]c1=O.
What is the InChIKey of 3-butan-2-yl-1H-imidazol-2-one?
The InChIKey is AXIMKNGKTFQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-3-6(2)9-5-4-8-7(9)10/h4-6H,3H2,1-2H3,(H,8,10).
What are the key properties of 3-butan-2-yl-1H-imidazol-2-one?
3-butan-2-yl-1H-imidazol-2-one has a molecular weight of 140.19 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1H-imidazol-2-one is sourced from PubChem (CID 103124986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).