1-butyl-3-methylimidazol-2-one

C8H14N2O — CID 45088397

IUPAC1-butyl-3-methylimidazol-2-one
SMILESCCCCn1ccn(C)c1=O
InChIInChI=1S/C8H14N2O/c1-3-4-5-10-7-6-9(2)8(10)11/h6-7H,3-5H2,1-2H3
InChIKeySMFRLCUSTAVIAH-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.99
Rot. Bonds3

About 1-butyl-3-methylimidazol-2-one

1-butyl-3-methylimidazol-2-one (PubChem CID 45088397) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-2-one
PubChem CID45088397
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-butyl-3-methylimidazol-2-one
SMILESCCCCn1ccn(C)c1=O
InChIInChI=1S/C8H14N2O/c1-3-4-5-10-7-6-9(2)8(10)11/h6-7H,3-5H2,1-2H3
InChIKeySMFRLCUSTAVIAH-UHFFFAOYSA-N
XLogP0.99
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-2-one?
The IUPAC name of 1-butyl-3-methylimidazol-2-one (CID 45088397) is 1-butyl-3-methylimidazol-2-one.
What is the SMILES notation for 1-butyl-3-methylimidazol-2-one?
The canonical SMILES for 1-butyl-3-methylimidazol-2-one is CCCCn1ccn(C)c1=O.
What is the InChIKey of 1-butyl-3-methylimidazol-2-one?
The InChIKey is SMFRLCUSTAVIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-4-5-10-7-6-9(2)8(10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-butyl-3-methylimidazol-2-one?
1-butyl-3-methylimidazol-2-one has a molecular weight of 154.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-2-one is sourced from PubChem (CID 45088397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).