2-but-3-ynyl-7-chloro-1-methylbenzimidazole

C12H11ClN2 — CID 86086884

IUPAC2-but-3-ynyl-7-chloro-1-methylbenzimidazole
SMILESC#CCCc1nc2cccc(Cl)c2n1C
InChIInChI=1S/C12H11ClN2/c1-3-4-8-11-14-10-7-5-6-9(13)12(10)15(11)2/h1,5-7H,4,8H2,2H3
InChIKeyDTJRGQDGKKPCAR-UHFFFAOYSA-N
MW218.69 g/mol
LogP2.79
Rot. Bonds2

About 2-but-3-ynyl-7-chloro-1-methylbenzimidazole

2-but-3-ynyl-7-chloro-1-methylbenzimidazole (PubChem CID 86086884) has the molecular formula C12H11ClN2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 2-but-3-ynyl-7-chloro-1-methylbenzimidazole.

Molecular Properties

Compound Name2-but-3-ynyl-7-chloro-1-methylbenzimidazole
PubChem CID86086884
Molecular FormulaC12H11ClN2
Molecular Weight218.69 g/mol
Exact Mass218.06
IUPAC Name2-but-3-ynyl-7-chloro-1-methylbenzimidazole
SMILESC#CCCc1nc2cccc(Cl)c2n1C
InChIInChI=1S/C12H11ClN2/c1-3-4-8-11-14-10-7-5-6-9(13)12(10)15(11)2/h1,5-7H,4,8H2,2H3
InChIKeyDTJRGQDGKKPCAR-UHFFFAOYSA-N
XLogP2.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-but-3-ynyl-7-chloro-1-methylbenzimidazole?
The IUPAC name of 2-but-3-ynyl-7-chloro-1-methylbenzimidazole (CID 86086884) is 2-but-3-ynyl-7-chloro-1-methylbenzimidazole.
What is the SMILES notation for 2-but-3-ynyl-7-chloro-1-methylbenzimidazole?
The canonical SMILES for 2-but-3-ynyl-7-chloro-1-methylbenzimidazole is C#CCCc1nc2cccc(Cl)c2n1C.
What is the InChIKey of 2-but-3-ynyl-7-chloro-1-methylbenzimidazole?
The InChIKey is DTJRGQDGKKPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2/c1-3-4-8-11-14-10-7-5-6-9(13)12(10)15(11)2/h1,5-7H,4,8H2,2H3.
What are the key properties of 2-but-3-ynyl-7-chloro-1-methylbenzimidazole?
2-but-3-ynyl-7-chloro-1-methylbenzimidazole has a molecular weight of 218.69 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-7-chloro-1-methylbenzimidazole is sourced from PubChem (CID 86086884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).