2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile

C21H23N — CID 70520636

IUPAC2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile
SMILESCCCCCCC1(C)c2cccc(-c3ccccc3C#N)c21
InChIInChI=1S/C21H23N/c1-3-4-5-8-14-21(2)19-13-9-12-18(20(19)21)17-11-7-6-10-16(17)15-22/h6-7,9-13H,3-5,8,14H2,1-2H3
InChIKeyRDLPOJMYIAEYEZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.82
Rot. Bonds6

About 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile

2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile (PubChem CID 70520636) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile.

Molecular Properties

Compound Name2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile
PubChem CID70520636
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile
SMILESCCCCCCC1(C)c2cccc(-c3ccccc3C#N)c21
InChIInChI=1S/C21H23N/c1-3-4-5-8-14-21(2)19-13-9-12-18(20(19)21)17-11-7-6-10-16(17)15-22/h6-7,9-13H,3-5,8,14H2,1-2H3
InChIKeyRDLPOJMYIAEYEZ-UHFFFAOYSA-N
XLogP5.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-bromo-9-hexyl-9-methylfluorene
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2-(5-heptylpyrimidin-2-yl)benzonitrile
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9,9-dimethylfluorene-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile?
The IUPAC name of 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile (CID 70520636) is 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile.
What is the SMILES notation for 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile?
The canonical SMILES for 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile is CCCCCCC1(C)c2cccc(-c3ccccc3C#N)c21.
What is the InChIKey of 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile?
The InChIKey is RDLPOJMYIAEYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-3-4-5-8-14-21(2)19-13-9-12-18(20(19)21)17-11-7-6-10-16(17)15-22/h6-7,9-13H,3-5,8,14H2,1-2H3.
What are the key properties of 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile?
2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile has a molecular weight of 289.42 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile is sourced from PubChem (CID 70520636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).