[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene

C16H19NO2 — CID 101044529

IUPAC[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene
SMILESO=[N+]([O-])/C=C/CCCC/C=C/C=C/c1ccccc1
InChIInChI=1S/C16H19NO2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h3,5,7-15H,1-2,4,6H2/b5-3+,12-8+,15-11+
InChIKeySHANAUSRULCBCY-GUNMTSNISA-N
MW257.33 g/mol
LogP4.61
Rot. Bonds8

About [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene

[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene (PubChem CID 101044529) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene.

Molecular Properties

Compound Name[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene
PubChem CID101044529
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene
SMILESO=[N+]([O-])/C=C/CCCC/C=C/C=C/c1ccccc1
InChIInChI=1S/C16H19NO2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h3,5,7-15H,1-2,4,6H2/b5-3+,12-8+,15-11+
InChIKeySHANAUSRULCBCY-GUNMTSNISA-N
XLogP4.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Beta-Nitrostyrene
CID 7626
beta-nitrostyrene, (E)-
CID 5284459
1-Phenyl-2-nitropropene
CID 1549520
beta-Bromo-beta-nitrostyrene
CID 23555
1-Fluoro-4-((1E)-2-nitroethenyl)benzene
CID 5381680
trans-4-(2-Nitroethenyl)benzonitrile
CID 819894
trans-4-Methyl-beta-nitrostyrene
CID 674135
1-Nitro-2-phenylethane
CID 80208
1-[(1E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
CID 688232
1-((E)-2-nitroethenyl)-2-(trifluoromethyl)benzene
CID 5393139
1-fluoro-3-[(E)-2-nitroethenyl]benzene
CID 5702506
o-Fluoro-beta-nitrostyrene
CID 5383481

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene?
The IUPAC name of [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene (CID 101044529) is [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene.
What is the SMILES notation for [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene?
The canonical SMILES for [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene is O=[N+]([O-])/C=C/CCCC/C=C/C=C/c1ccccc1.
What is the InChIKey of [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene?
The InChIKey is SHANAUSRULCBCY-GUNMTSNISA-N. The full InChI is InChI=1S/C16H19NO2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h3,5,7-15H,1-2,4,6H2/b5-3+,12-8+,15-11+.
What are the key properties of [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene?
[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene has a molecular weight of 257.33 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene is sourced from PubChem (CID 101044529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).