(2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene

C8H9Cl2NO2 — CID 129038123

IUPAC(2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene
SMILESC/C=C(Cl)\C=C(C(/Cl)=C\C)\[N+](=O)[O-]
InChIInChI=1S/C8H9Cl2NO2/c1-3-6(9)5-8(11(12)13)7(10)4-2/h3-5H,1-2H3/b6-3+,7-4+,8-5+
InChIKeyYYWPJPMGSVOJFL-GQFDIYCXSA-N
MW222.07 g/mol
LogP3.43
Rot. Bonds3

About (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene

(2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene (PubChem CID 129038123) has the molecular formula C8H9Cl2NO2 and a molecular weight of 222.07 g/mol. Its IUPAC name is (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene
PubChem CID129038123
Molecular FormulaC8H9Cl2NO2
Molecular Weight222.07 g/mol
Exact Mass221.00
IUPAC Name(2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene
SMILESC/C=C(Cl)\C=C(C(/Cl)=C\C)\[N+](=O)[O-]
InChIInChI=1S/C8H9Cl2NO2/c1-3-6(9)5-8(11(12)13)7(10)4-2/h3-5H,1-2H3/b6-3+,7-4+,8-5+
InChIKeyYYWPJPMGSVOJFL-GQFDIYCXSA-N
XLogP3.43
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 53.43
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 (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene?
The IUPAC name of (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene (CID 129038123) is (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene.
What is the SMILES notation for (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene?
The canonical SMILES for (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene is C/C=C(Cl)\C=C(C(/Cl)=C\C)\[N+](=O)[O-].
What is the InChIKey of (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene?
The InChIKey is YYWPJPMGSVOJFL-GQFDIYCXSA-N. The full InChI is InChI=1S/C8H9Cl2NO2/c1-3-6(9)5-8(11(12)13)7(10)4-2/h3-5H,1-2H3/b6-3+,7-4+,8-5+.
What are the key properties of (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene?
(2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene has a molecular weight of 222.07 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene is sourced from PubChem (CID 129038123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).