ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol

C14H26N2O3 — CID 143496488

IUPACethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol
SMILESC=C/C=C(\C=C/C)[N+](=O)[O-].CC.OC1CCNCC1
InChIInChI=1S/C7H9NO2.C5H11NO.C2H6/c1-3-5-7(6-4-2)8(9)10;7-5-1-3-6-4-2-5;1-2/h3-6H,1H2,2H3;5-7H,1-4H2;1-2H3/b6-4-,7-5+;;
InChIKeyFCDBESLBHHNKTL-YVCKSLIESA-N
MW270.37 g/mol
LogP2.67
Rot. Bonds3

About ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol

ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol (PubChem CID 143496488) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol
PubChem CID143496488
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nameethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol
SMILESC=C/C=C(\C=C/C)[N+](=O)[O-].CC.OC1CCNCC1
InChIInChI=1S/C7H9NO2.C5H11NO.C2H6/c1-3-5-7(6-4-2)8(9)10;7-5-1-3-6-4-2-5;1-2/h3-6H,1H2,2H3;5-7H,1-4H2;1-2H3/b6-4-,7-5+;;
InChIKeyFCDBESLBHHNKTL-YVCKSLIESA-N
XLogP2.67
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(2Z,4Z)-2-(methylamino)hepta-2,4,6-trien-3-yl]piperidin-4-ol
CID 143800909

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol?
The IUPAC name of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol (CID 143496488) is ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol.
What is the SMILES notation for ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol?
The canonical SMILES for ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol is C=C/C=C(\C=C/C)[N+](=O)[O-].CC.OC1CCNCC1.
What is the InChIKey of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol?
The InChIKey is FCDBESLBHHNKTL-YVCKSLIESA-N. The full InChI is InChI=1S/C7H9NO2.C5H11NO.C2H6/c1-3-5-7(6-4-2)8(9)10;7-5-1-3-6-4-2-5;1-2/h3-6H,1H2,2H3;5-7H,1-4H2;1-2H3/b6-4-,7-5+;;.
What are the key properties of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol?
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol has a molecular weight of 270.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene;piperidin-4-ol is sourced from PubChem (CID 143496488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).