1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole

C10H10N4 — CID 5063462

IUPAC1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole
SMILESCn1ccnc1C#Cc1nccn1C
InChIInChI=1S/C10H10N4/c1-13-7-5-11-9(13)3-4-10-12-6-8-14(10)2/h5-8H,1-2H3
InChIKeyXNQRCCBWERXKFF-UHFFFAOYSA-N
MW186.22 g/mol
LogP0.55
Rot. Bonds

About 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole

1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole (PubChem CID 5063462) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole
PubChem CID5063462
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole
SMILESCn1ccnc1C#Cc1nccn1C
InChIInChI=1S/C10H10N4/c1-13-7-5-11-9(13)3-4-10-12-6-8-14(10)2/h5-8H,1-2H3
InChIKeyXNQRCCBWERXKFF-UHFFFAOYSA-N
XLogP0.55
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole?
The IUPAC name of 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole (CID 5063462) is 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole.
What is the SMILES notation for 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole?
The canonical SMILES for 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole is Cn1ccnc1C#Cc1nccn1C.
What is the InChIKey of 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole?
The InChIKey is XNQRCCBWERXKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4/c1-13-7-5-11-9(13)3-4-10-12-6-8-14(10)2/h5-8H,1-2H3.
What are the key properties of 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole?
1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole has a molecular weight of 186.22 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-(1-methylimidazol-2-yl)ethynyl]imidazole is sourced from PubChem (CID 5063462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).