4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile

C14H10F2N2O3 — CID 143108334

IUPAC4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile
SMILESC=C(/C=C(F)\C=C(/C)F)Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F2N2O3/c1-9(15)5-12(16)6-10(2)21-14-4-3-11(8-17)7-13(14)18(19)20/h3-7H,2H2,1H3/b9-5+,12-6+
InChIKeyIKSSYEUKHFKAJD-BGNLXQKFSA-N
MW292.24 g/mol
LogP4.09
Rot. Bonds5

About 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile

4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile (PubChem CID 143108334) has the molecular formula C14H10F2N2O3 and a molecular weight of 292.24 g/mol. Its IUPAC name is 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile
PubChem CID143108334
Molecular FormulaC14H10F2N2O3
Molecular Weight292.24 g/mol
Exact Mass292.07
IUPAC Name4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile
SMILESC=C(/C=C(F)\C=C(/C)F)Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F2N2O3/c1-9(15)5-12(16)6-10(2)21-14-4-3-11(8-17)7-13(14)18(19)20/h3-7H,2H2,1H3/b9-5+,12-6+
InChIKeyIKSSYEUKHFKAJD-BGNLXQKFSA-N
XLogP4.09
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile?
The IUPAC name of 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile (CID 143108334) is 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile is C=C(/C=C(F)\C=C(/C)F)Oc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile?
The InChIKey is IKSSYEUKHFKAJD-BGNLXQKFSA-N. The full InChI is InChI=1S/C14H10F2N2O3/c1-9(15)5-12(16)6-10(2)21-14-4-3-11(8-17)7-13(14)18(19)20/h3-7H,2H2,1H3/b9-5+,12-6+.
What are the key properties of 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile?
4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile has a molecular weight of 292.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]oxy-3-nitrobenzonitrile is sourced from PubChem (CID 143108334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).