5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one

C9H14N2O2 — CID 164672834

IUPAC5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one
SMILESCn1ccnc1C(=O)CCCCO
InChIInChI=1S/C9H14N2O2/c1-11-6-5-10-9(11)8(13)4-2-3-7-12/h5-6,12H,2-4,7H2,1H3
InChIKeyOLDBTNMKJOMDFJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.77
Rot. Bonds5

About 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one

5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one (PubChem CID 164672834) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one
PubChem CID164672834
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one
SMILESCn1ccnc1C(=O)CCCCO
InChIInChI=1S/C9H14N2O2/c1-11-6-5-10-9(11)8(13)4-2-3-7-12/h5-6,12H,2-4,7H2,1H3
InChIKeyOLDBTNMKJOMDFJ-UHFFFAOYSA-N
XLogP0.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one?
The IUPAC name of 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one (CID 164672834) is 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one.
What is the SMILES notation for 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one?
The canonical SMILES for 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one is Cn1ccnc1C(=O)CCCCO.
What is the InChIKey of 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one?
The InChIKey is OLDBTNMKJOMDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-11-6-5-10-9(11)8(13)4-2-3-7-12/h5-6,12H,2-4,7H2,1H3.
What are the key properties of 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one?
5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(1-methylimidazol-2-yl)pentan-1-one is sourced from PubChem (CID 164672834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).