1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one

C12H14N4O — CID 15065580

IUPAC1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one
SMILESCc1cncn1CC#CCn1ccn(C)c1=O
InChIInChI=1S/C12H14N4O/c1-11-9-13-10-16(11)6-4-3-5-15-8-7-14(2)12(15)17/h7-10H,5-6H2,1-2H3
InChIKeyOJPLUBMPPHTFSJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.40
Rot. Bonds2

About 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one

1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one (PubChem CID 15065580) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one
PubChem CID15065580
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one
SMILESCc1cncn1CC#CCn1ccn(C)c1=O
InChIInChI=1S/C12H14N4O/c1-11-9-13-10-16(11)6-4-3-5-15-8-7-14(2)12(15)17/h7-10H,5-6H2,1-2H3
InChIKeyOJPLUBMPPHTFSJ-UHFFFAOYSA-N
XLogP0.40
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.40
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-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one?
The IUPAC name of 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one (CID 15065580) is 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one.
What is the SMILES notation for 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one?
The canonical SMILES for 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one is Cc1cncn1CC#CCn1ccn(C)c1=O.
What is the InChIKey of 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one?
The InChIKey is OJPLUBMPPHTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-11-9-13-10-16(11)6-4-3-5-15-8-7-14(2)12(15)17/h7-10H,5-6H2,1-2H3.
What are the key properties of 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one?
1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one has a molecular weight of 230.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]imidazol-2-one is sourced from PubChem (CID 15065580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).