3-(2-methylimidazol-1-yl)hexan-2-one

C10H16N2O — CID 139677914

IUPAC3-(2-methylimidazol-1-yl)hexan-2-one
SMILESCCCC(C(C)=O)n1ccnc1C
InChIInChI=1S/C10H16N2O/c1-4-5-10(8(2)13)12-7-6-11-9(12)3/h6-7,10H,4-5H2,1-3H3
InChIKeyITZOLMJERPALTP-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.12
Rot. Bonds4

About 3-(2-methylimidazol-1-yl)hexan-2-one

3-(2-methylimidazol-1-yl)hexan-2-one (PubChem CID 139677914) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)hexan-2-one.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)hexan-2-one
PubChem CID139677914
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(2-methylimidazol-1-yl)hexan-2-one
SMILESCCCC(C(C)=O)n1ccnc1C
InChIInChI=1S/C10H16N2O/c1-4-5-10(8(2)13)12-7-6-11-9(12)3/h6-7,10H,4-5H2,1-3H3
InChIKeyITZOLMJERPALTP-UHFFFAOYSA-N
XLogP2.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)hexan-2-one?
The IUPAC name of 3-(2-methylimidazol-1-yl)hexan-2-one (CID 139677914) is 3-(2-methylimidazol-1-yl)hexan-2-one.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)hexan-2-one?
The canonical SMILES for 3-(2-methylimidazol-1-yl)hexan-2-one is CCCC(C(C)=O)n1ccnc1C.
What is the InChIKey of 3-(2-methylimidazol-1-yl)hexan-2-one?
The InChIKey is ITZOLMJERPALTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-5-10(8(2)13)12-7-6-11-9(12)3/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 3-(2-methylimidazol-1-yl)hexan-2-one?
3-(2-methylimidazol-1-yl)hexan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)hexan-2-one is sourced from PubChem (CID 139677914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).