1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole

C15H16N2 — CID 134239381

IUPAC1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole
SMILESC#C/C=C\C(=C/C)CN1C=NC2CC=CC=C21
InChIInChI=1S/C15H16N2/c1-3-5-8-13(4-2)11-17-12-16-14-9-6-7-10-15(14)17/h1,4-8,10,12,14H,9,11H2,2H3/b8-5-,13-4+
InChIKeyMOUXNVMPPROFMI-RPMRFSCESA-N
MW224.31 g/mol
LogP2.68
Rot. Bonds3

About 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole

1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole (PubChem CID 134239381) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole
PubChem CID134239381
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole
SMILESC#C/C=C\C(=C/C)CN1C=NC2CC=CC=C21
InChIInChI=1S/C15H16N2/c1-3-5-8-13(4-2)11-17-12-16-14-9-6-7-10-15(14)17/h1,4-8,10,12,14H,9,11H2,2H3/b8-5-,13-4+
InChIKeyMOUXNVMPPROFMI-RPMRFSCESA-N
XLogP2.68
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole?
The IUPAC name of 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole (CID 134239381) is 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole?
The canonical SMILES for 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole is C#C/C=C\C(=C/C)CN1C=NC2CC=CC=C21.
What is the InChIKey of 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole?
The InChIKey is MOUXNVMPPROFMI-RPMRFSCESA-N. The full InChI is InChI=1S/C15H16N2/c1-3-5-8-13(4-2)11-17-12-16-14-9-6-7-10-15(14)17/h1,4-8,10,12,14H,9,11H2,2H3/b8-5-,13-4+.
What are the key properties of 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole?
1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole has a molecular weight of 224.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 134239381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).