1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one

C11H12N4O — CID 15065579

IUPAC1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one
SMILESCn1ccn(CC#CCn2ccnc2)c1=O
InChIInChI=1S/C11H12N4O/c1-13-8-9-15(11(13)16)6-3-2-5-14-7-4-12-10-14/h4,7-10H,5-6H2,1H3
InChIKeyGNVRVFQEGTXDMG-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.09
Rot. Bonds2

About 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one

1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one (PubChem CID 15065579) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one
PubChem CID15065579
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one
SMILESCn1ccn(CC#CCn2ccnc2)c1=O
InChIInChI=1S/C11H12N4O/c1-13-8-9-15(11(13)16)6-3-2-5-14-7-4-12-10-14/h4,7-10H,5-6H2,1H3
InChIKeyGNVRVFQEGTXDMG-UHFFFAOYSA-N
XLogP0.09
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one?
The IUPAC name of 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one (CID 15065579) is 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one.
What is the SMILES notation for 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one?
The canonical SMILES for 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one is Cn1ccn(CC#CCn2ccnc2)c1=O.
What is the InChIKey of 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one?
The InChIKey is GNVRVFQEGTXDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-13-8-9-15(11(13)16)6-3-2-5-14-7-4-12-10-14/h4,7-10H,5-6H2,1H3.
What are the key properties of 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one?
1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one has a molecular weight of 216.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbut-2-ynyl)-3-methylimidazol-2-one is sourced from PubChem (CID 15065579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).