4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one

C11H18N2O — CID 116880866

IUPAC4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1ncc(CC(C)C)[nH]1
InChIInChI=1S/C11H18N2O/c1-8(2)6-10-7-12-11(13-10)5-4-9(3)14/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyJISDWBKRZXXUKV-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.13
Rot. Bonds5

About 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one

4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one (PubChem CID 116880866) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one
PubChem CID116880866
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1ncc(CC(C)C)[nH]1
InChIInChI=1S/C11H18N2O/c1-8(2)6-10-7-12-11(13-10)5-4-9(3)14/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyJISDWBKRZXXUKV-UHFFFAOYSA-N
XLogP2.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one?
The IUPAC name of 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one (CID 116880866) is 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one?
The canonical SMILES for 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one is CC(=O)CCc1ncc(CC(C)C)[nH]1.
What is the InChIKey of 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one?
The InChIKey is JISDWBKRZXXUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-8(2)6-10-7-12-11(13-10)5-4-9(3)14/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one?
4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one has a molecular weight of 194.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one is sourced from PubChem (CID 116880866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).