2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole

C15H14N2 — CID 90999515

IUPAC2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole
SMILESC#CC=CC(=CC)c1nc2ccccc2n1C
InChIInChI=1S/C15H14N2/c1-4-6-9-12(5-2)15-16-13-10-7-8-11-14(13)17(15)3/h1,5-11H,2-3H3
InChIKeyORUVKQGHHDUMOJ-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.17
Rot. Bonds2

About 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole

2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole (PubChem CID 90999515) has the molecular formula C15H14N2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole.

Molecular Properties

Compound Name2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole
PubChem CID90999515
Molecular FormulaC15H14N2
Molecular Weight222.29 g/mol
Exact Mass222.12
IUPAC Name2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole
SMILESC#CC=CC(=CC)c1nc2ccccc2n1C
InChIInChI=1S/C15H14N2/c1-4-6-9-12(5-2)15-16-13-10-7-8-11-14(13)17(15)3/h1,5-11H,2-3H3
InChIKeyORUVKQGHHDUMOJ-UHFFFAOYSA-N
XLogP3.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.17
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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Related Compounds

2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole
CID 129191132
1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole
CID 146330764
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
1-methyl-2-[(3Z,5Z)-octa-1,3,5-trien-2-yl]benzimidazole
CID 89067951
(1-methylbenzimidazol-2-yl)-piperidin-1-ylmethanone
CID 110469012
N-(4-hydroxyphenyl)-1-methylbenzimidazole-2-carboxamide
CID 110469047
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(E)-3-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 5469982
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 4963114
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251

Frequently Asked Questions

What is the IUPAC name of 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole?
The IUPAC name of 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole (CID 90999515) is 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole.
What is the SMILES notation for 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole?
The canonical SMILES for 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole is C#CC=CC(=CC)c1nc2ccccc2n1C.
What is the InChIKey of 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole?
The InChIKey is ORUVKQGHHDUMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2/c1-4-6-9-12(5-2)15-16-13-10-7-8-11-14(13)17(15)3/h1,5-11H,2-3H3.
What are the key properties of 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole?
2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole has a molecular weight of 222.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-2,4-dien-6-yn-3-yl-1-methylbenzimidazole is sourced from PubChem (CID 90999515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).