1-(1-methylimidazol-2-yl)heptan-2-one

C11H18N2O — CID 115580314

IUPAC1-(1-methylimidazol-2-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1nccn1C
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-10(14)9-11-12-7-8-13(11)2/h7-8H,3-6,9H2,1-2H3
InChIKeyPQMIKDFIDWAAAM-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.11
Rot. Bonds6

About 1-(1-methylimidazol-2-yl)heptan-2-one

1-(1-methylimidazol-2-yl)heptan-2-one (PubChem CID 115580314) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)heptan-2-one.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)heptan-2-one
PubChem CID115580314
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(1-methylimidazol-2-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1nccn1C
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-10(14)9-11-12-7-8-13(11)2/h7-8H,3-6,9H2,1-2H3
InChIKeyPQMIKDFIDWAAAM-UHFFFAOYSA-N
XLogP2.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylimidazol-2-yl)heptan-4-one
CID 79761318
1-(1-methylimidazol-2-yl)-3-propan-2-ylsulfanylpropan-2-one
CID 79743827
4-(2-methoxyethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
CID 102927313
1-(1-methylimidazol-2-yl)-5-thiophen-2-ylpentan-2-one
CID 105116298
1-methyl-2-nonylimidazole
CID 67393993
1-methyl-2-pentadecylimidazole
CID 68899434
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
7-amino-5-methyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116581679
7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116574886
1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one
CID 79743927
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(1-methylimidazol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105116272

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)heptan-2-one?
The IUPAC name of 1-(1-methylimidazol-2-yl)heptan-2-one (CID 115580314) is 1-(1-methylimidazol-2-yl)heptan-2-one.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)heptan-2-one?
The canonical SMILES for 1-(1-methylimidazol-2-yl)heptan-2-one is CCCCCC(=O)Cc1nccn1C.
What is the InChIKey of 1-(1-methylimidazol-2-yl)heptan-2-one?
The InChIKey is PQMIKDFIDWAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-4-5-6-10(14)9-11-12-7-8-13(11)2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)heptan-2-one?
1-(1-methylimidazol-2-yl)heptan-2-one has a molecular weight of 194.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)heptan-2-one is sourced from PubChem (CID 115580314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).