(3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene

C8H7Cl2NO2 — CID 126487919

IUPAC(3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene
SMILESC=C/C=C(Cl)\C(=C(\Cl)C=C)[N+](=O)[O-]
InChIInChI=1S/C8H7Cl2NO2/c1-3-5-7(10)8(11(12)13)6(9)4-2/h3-5H,1-2H2/b7-5+,8-6-
InChIKeyRHNLASYBUAIONT-YMBWGVAGSA-N
MW220.05 g/mol
LogP3.21
Rot. Bonds4

About (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene

(3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene (PubChem CID 126487919) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.05 g/mol. Its IUPAC name is (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name(3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene
PubChem CID126487919
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.05 g/mol
Exact Mass218.99
IUPAC Name(3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene
SMILESC=C/C=C(Cl)\C(=C(\Cl)C=C)[N+](=O)[O-]
InChIInChI=1S/C8H7Cl2NO2/c1-3-5-7(10)8(11(12)13)6(9)4-2/h3-5H,1-2H2/b7-5+,8-6-
InChIKeyRHNLASYBUAIONT-YMBWGVAGSA-N
XLogP3.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene?
The IUPAC name of (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene (CID 126487919) is (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene.
What is the SMILES notation for (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene?
The canonical SMILES for (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene is C=C/C=C(Cl)\C(=C(\Cl)C=C)[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene?
The InChIKey is RHNLASYBUAIONT-YMBWGVAGSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c1-3-5-7(10)8(11(12)13)6(9)4-2/h3-5H,1-2H2/b7-5+,8-6-.
What are the key properties of (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene?
(3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene has a molecular weight of 220.05 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene is sourced from PubChem (CID 126487919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).