1-methyl-3-(3-methylbutyl)imidazol-2-one

C9H16N2O — CID 89394551

IUPAC1-methyl-3-(3-methylbutyl)imidazol-2-one
SMILESCC(C)CCn1ccn(C)c1=O
InChIInChI=1S/C9H16N2O/c1-8(2)4-5-11-7-6-10(3)9(11)12/h6-8H,4-5H2,1-3H3
InChIKeyMPELTHJKWJAJOW-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.23
Rot. Bonds3

About 1-methyl-3-(3-methylbutyl)imidazol-2-one

1-methyl-3-(3-methylbutyl)imidazol-2-one (PubChem CID 89394551) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-methyl-3-(3-methylbutyl)imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-(3-methylbutyl)imidazol-2-one
PubChem CID89394551
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-methyl-3-(3-methylbutyl)imidazol-2-one
SMILESCC(C)CCn1ccn(C)c1=O
InChIInChI=1S/C9H16N2O/c1-8(2)4-5-11-7-6-10(3)9(11)12/h6-8H,4-5H2,1-3H3
InChIKeyMPELTHJKWJAJOW-UHFFFAOYSA-N
XLogP1.23
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylbutyl)imidazol-2-one?
The IUPAC name of 1-methyl-3-(3-methylbutyl)imidazol-2-one (CID 89394551) is 1-methyl-3-(3-methylbutyl)imidazol-2-one.
What is the SMILES notation for 1-methyl-3-(3-methylbutyl)imidazol-2-one?
The canonical SMILES for 1-methyl-3-(3-methylbutyl)imidazol-2-one is CC(C)CCn1ccn(C)c1=O.
What is the InChIKey of 1-methyl-3-(3-methylbutyl)imidazol-2-one?
The InChIKey is MPELTHJKWJAJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)4-5-11-7-6-10(3)9(11)12/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-methyl-3-(3-methylbutyl)imidazol-2-one?
1-methyl-3-(3-methylbutyl)imidazol-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylbutyl)imidazol-2-one is sourced from PubChem (CID 89394551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).