1-but-2-ynyl-5-methylimidazol-4-ol

C8H10N2O — CID 90806085

IUPAC1-but-2-ynyl-5-methylimidazol-4-ol
SMILESCC#CCn1cnc(O)c1C
InChIInChI=1S/C8H10N2O/c1-3-4-5-10-6-9-8(11)7(10)2/h6,11H,5H2,1-2H3
InChIKeyWAFFKKXRMADBQP-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.92
Rot. Bonds1

About 1-but-2-ynyl-5-methylimidazol-4-ol

1-but-2-ynyl-5-methylimidazol-4-ol (PubChem CID 90806085) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 1-but-2-ynyl-5-methylimidazol-4-ol.

Molecular Properties

Compound Name1-but-2-ynyl-5-methylimidazol-4-ol
PubChem CID90806085
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name1-but-2-ynyl-5-methylimidazol-4-ol
SMILESCC#CCn1cnc(O)c1C
InChIInChI=1S/C8H10N2O/c1-3-4-5-10-6-9-8(11)7(10)2/h6,11H,5H2,1-2H3
InChIKeyWAFFKKXRMADBQP-UHFFFAOYSA-N
XLogP0.92
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-5-methylimidazol-4-ol?
The IUPAC name of 1-but-2-ynyl-5-methylimidazol-4-ol (CID 90806085) is 1-but-2-ynyl-5-methylimidazol-4-ol.
What is the SMILES notation for 1-but-2-ynyl-5-methylimidazol-4-ol?
The canonical SMILES for 1-but-2-ynyl-5-methylimidazol-4-ol is CC#CCn1cnc(O)c1C.
What is the InChIKey of 1-but-2-ynyl-5-methylimidazol-4-ol?
The InChIKey is WAFFKKXRMADBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-3-4-5-10-6-9-8(11)7(10)2/h6,11H,5H2,1-2H3.
What are the key properties of 1-but-2-ynyl-5-methylimidazol-4-ol?
1-but-2-ynyl-5-methylimidazol-4-ol has a molecular weight of 150.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-5-methylimidazol-4-ol is sourced from PubChem (CID 90806085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).