1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole

C12H16N2 — CID 115773580

IUPAC1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCC#CCn1c(C)nc2c1CCCC2
InChIInChI=1S/C12H16N2/c1-3-4-9-14-10(2)13-11-7-5-6-8-12(11)14/h5-9H2,1-2H3
InChIKeyJPXXQLUCWNGRRA-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.09
Rot. Bonds1

About 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole

1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 115773580) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID115773580
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCC#CCn1c(C)nc2c1CCCC2
InChIInChI=1S/C12H16N2/c1-3-4-9-14-10(2)13-11-7-5-6-8-12(11)14/h5-9H2,1-2H3
InChIKeyJPXXQLUCWNGRRA-UHFFFAOYSA-N
XLogP2.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.09
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 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole (CID 115773580) is 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole is CC#CCn1c(C)nc2c1CCCC2.
What is the InChIKey of 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is JPXXQLUCWNGRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-4-9-14-10(2)13-11-7-5-6-8-12(11)14/h5-9H2,1-2H3.
What are the key properties of 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 188.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2-methyl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 115773580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).