ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine

C16H28N2O2 — CID 142926207

IUPACethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine
SMILESC=C/C=C(\C=C(/C)C1=CCNCC1)[N+](=O)[O-].CC.CC
InChIInChI=1S/C12H16N2O2.2C2H6/c1-3-4-12(14(15)16)9-10(2)11-5-7-13-8-6-11;2*1-2/h3-5,9,13H,1,6-8H2,2H3;2*1-2H3/b10-9+,12-4+;;
InChIKeyPYAWDKBVMYPGMB-JZCRHAJGSA-N
MW280.41 g/mol
LogP4.25
Rot. Bonds4

About ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine

ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 142926207) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Nameethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine
PubChem CID142926207
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nameethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine
SMILESC=C/C=C(\C=C(/C)C1=CCNCC1)[N+](=O)[O-].CC.CC
InChIInChI=1S/C12H16N2O2.2C2H6/c1-3-4-12(14(15)16)9-10(2)11-5-7-13-8-6-11;2*1-2/h3-5,9,13H,1,6-8H2,2H3;2*1-2H3/b10-9+,12-4+;;
InChIKeyPYAWDKBVMYPGMB-JZCRHAJGSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine (CID 142926207) is ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine is C=C/C=C(\C=C(/C)C1=CCNCC1)[N+](=O)[O-].CC.CC.
What is the InChIKey of ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is PYAWDKBVMYPGMB-JZCRHAJGSA-N. The full InChI is InChI=1S/C12H16N2O2.2C2H6/c1-3-4-12(14(15)16)9-10(2)11-5-7-13-8-6-11;2*1-2/h3-5,9,13H,1,6-8H2,2H3;2*1-2H3/b10-9+,12-4+;;.
What are the key properties of ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine?
ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 280.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2E,4E)-4-nitrohepta-2,4,6-trien-2-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 142926207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).