ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate

C13H20N2O4 — CID 139528057

IUPACethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])CCNCC(=O)OCC
InChIInChI=1S/C13H20N2O4/c1-4-12(7-6-11(3)15(17)18)8-9-14-10-13(16)19-5-2/h4,6-7,14H,1,5,8-10H2,2-3H3/b11-6+,12-7+
InChIKeyPAULXVGTNSOJRL-GNXRPPCSSA-N
MW268.31 g/mol
LogP1.82
Rot. Bonds9

About ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate

ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate (PubChem CID 139528057) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate
PubChem CID139528057
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])CCNCC(=O)OCC
InChIInChI=1S/C13H20N2O4/c1-4-12(7-6-11(3)15(17)18)8-9-14-10-13(16)19-5-2/h4,6-7,14H,1,5,8-10H2,2-3H3/b11-6+,12-7+
InChIKeyPAULXVGTNSOJRL-GNXRPPCSSA-N
XLogP1.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate (CID 139528057) is ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate is C=C/C(=C\C=C(/C)[N+](=O)[O-])CCNCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate?
The InChIKey is PAULXVGTNSOJRL-GNXRPPCSSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-12(7-6-11(3)15(17)18)8-9-14-10-13(16)19-5-2/h4,6-7,14H,1,5,8-10H2,2-3H3/b11-6+,12-7+.
What are the key properties of ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate?
ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate has a molecular weight of 268.31 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3Z,5E)-3-ethenyl-6-nitrohepta-3,5-dienyl]amino]acetate is sourced from PubChem (CID 139528057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).