(1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene

C16H17NO2 — CID 102428321

IUPAC(1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene
SMILESC=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H17NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H,1H2/b4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+
InChIKeyINRNCOUYILRBDT-BFJBGEJMSA-N
MW255.32 g/mol
LogP4.30
Rot. Bonds8

About (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene

(1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 102428321) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name(1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID102428321
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene
SMILESC=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H17NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H,1H2/b4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+
InChIKeyINRNCOUYILRBDT-BFJBGEJMSA-N
XLogP4.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.30
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene
CID 102095284
1-nitrobuta-1,3-diene
CID 54506011
(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine
CID 102095287
(3E,5E,7E,9E,11E,13E,15E)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 15379303
hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontaene
CID 90980447
(3Z,5Z,7Z)-nona-1,3,5,7-tetraene
CID 142107370
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
CID 90694623
heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontaene
CID 91440201
(3E,5E,7E)-nona-1,3,5,7-tetraene
CID 15570287
copper;nitroformaldehyde
CID 174703670
ethane;(3Z,5Z)-hepta-1,3,5-triene
CID 123557011

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene (CID 102428321) is (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene is C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[N+](=O)[O-].
What is the InChIKey of (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is INRNCOUYILRBDT-BFJBGEJMSA-N. The full InChI is InChI=1S/C16H17NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H,1H2/b4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+.
What are the key properties of (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene?
(1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 255.32 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 102428321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).