1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene

C16H17NO2 — CID 165354043

IUPAC1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1ccccc1C#CC1CCCCC1
InChIInChI=1S/C16H17NO2/c18-17(19)13-12-16-9-5-4-8-15(16)11-10-14-6-2-1-3-7-14/h4-5,8-9,12-14H,1-3,6-7H2/b13-12+
InChIKeyVBNYROFUAVFEKD-OUKQBFOZSA-N
MW255.32 g/mol
LogP3.87
Rot. Bonds2

About 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene

1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene (PubChem CID 165354043) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene
PubChem CID165354043
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1ccccc1C#CC1CCCCC1
InChIInChI=1S/C16H17NO2/c18-17(19)13-12-16-9-5-4-8-15(16)11-10-14-6-2-1-3-7-14/h4-5,8-9,12-14H,1-3,6-7H2/b13-12+
InChIKeyVBNYROFUAVFEKD-OUKQBFOZSA-N
XLogP3.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene (CID 165354043) is 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene is O=[N+]([O-])/C=C/c1ccccc1C#CC1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene?
The InChIKey is VBNYROFUAVFEKD-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H17NO2/c18-17(19)13-12-16-9-5-4-8-15(16)11-10-14-6-2-1-3-7-14/h4-5,8-9,12-14H,1-3,6-7H2/b13-12+.
What are the key properties of 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene?
1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene has a molecular weight of 255.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 165354043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).