2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole

C14H12N2 — CID 129191132

IUPAC2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole
SMILESC#C/C=C\C(=C/C)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N2/c1-3-5-8-11(4-2)14-15-12-9-6-7-10-13(12)16-14/h1,4-10H,2H3,(H,15,16)/b8-5-,11-4+
InChIKeyFEWAGQQFOFARBA-CDXXIHCBSA-N
MW208.26 g/mol
LogP3.16
Rot. Bonds2

About 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole

2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole (PubChem CID 129191132) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole
PubChem CID129191132
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole
SMILESC#C/C=C\C(=C/C)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N2/c1-3-5-8-11(4-2)14-15-12-9-6-7-10-13(12)16-14/h1,4-10H,2H3,(H,15,16)/b8-5-,11-4+
InChIKeyFEWAGQQFOFARBA-CDXXIHCBSA-N
XLogP3.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]-1H-benzimidazole
CID 143057753
2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole
CID 123996924
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid
CID 176531361
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
2-[(Z)-prop-1-enyl]-1H-benzimidazole
CID 6166899
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde
CID 173032352

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole (CID 129191132) is 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole is C#C/C=C\C(=C/C)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole?
The InChIKey is FEWAGQQFOFARBA-CDXXIHCBSA-N. The full InChI is InChI=1S/C14H12N2/c1-3-5-8-11(4-2)14-15-12-9-6-7-10-13(12)16-14/h1,4-10H,2H3,(H,15,16)/b8-5-,11-4+.
What are the key properties of 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole?
2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole has a molecular weight of 208.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole is sourced from PubChem (CID 129191132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).