2-methyl-4-pent-4-ynyl-1H-benzimidazole

C13H14N2 — CID 56689364

IUPAC2-methyl-4-pent-4-ynyl-1H-benzimidazole
SMILESC#CCCCc1cccc2[nH]c(C)nc12
InChIInChI=1S/C13H14N2/c1-3-4-5-7-11-8-6-9-12-13(11)15-10(2)14-12/h1,6,8-9H,4-5,7H2,2H3,(H,14,15)
InChIKeyZMNJDGSNAKSHLL-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.83
Rot. Bonds3

About 2-methyl-4-pent-4-ynyl-1H-benzimidazole

2-methyl-4-pent-4-ynyl-1H-benzimidazole (PubChem CID 56689364) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-methyl-4-pent-4-ynyl-1H-benzimidazole.

Molecular Properties

Compound Name2-methyl-4-pent-4-ynyl-1H-benzimidazole
PubChem CID56689364
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-methyl-4-pent-4-ynyl-1H-benzimidazole
SMILESC#CCCCc1cccc2[nH]c(C)nc12
InChIInChI=1S/C13H14N2/c1-3-4-5-7-11-8-6-9-12-13(11)15-10(2)14-12/h1,6,8-9H,4-5,7H2,2H3,(H,14,15)
InChIKeyZMNJDGSNAKSHLL-UHFFFAOYSA-N
XLogP2.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pent-4-ynyl-1H-benzimidazole?
The IUPAC name of 2-methyl-4-pent-4-ynyl-1H-benzimidazole (CID 56689364) is 2-methyl-4-pent-4-ynyl-1H-benzimidazole.
What is the SMILES notation for 2-methyl-4-pent-4-ynyl-1H-benzimidazole?
The canonical SMILES for 2-methyl-4-pent-4-ynyl-1H-benzimidazole is C#CCCCc1cccc2[nH]c(C)nc12.
What is the InChIKey of 2-methyl-4-pent-4-ynyl-1H-benzimidazole?
The InChIKey is ZMNJDGSNAKSHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-4-5-7-11-8-6-9-12-13(11)15-10(2)14-12/h1,6,8-9H,4-5,7H2,2H3,(H,14,15).
What are the key properties of 2-methyl-4-pent-4-ynyl-1H-benzimidazole?
2-methyl-4-pent-4-ynyl-1H-benzimidazole has a molecular weight of 198.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pent-4-ynyl-1H-benzimidazole is sourced from PubChem (CID 56689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).