(2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene

C8H10ClNO2 — CID 89295649

IUPAC(2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene
SMILESC/C=C(Cl)\C=C/C(=C\C)[N+](=O)[O-]
InChIInChI=1S/C8H10ClNO2/c1-3-7(9)5-6-8(4-2)10(11)12/h3-6H,1-2H3/b6-5-,7-3+,8-4+
InChIKeyCBZWFHDKPNOCDG-CRBAZOTPSA-N
MW187.63 g/mol
LogP2.87
Rot. Bonds3

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

(2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene (PubChem CID 89295649) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene
PubChem CID89295649
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name(2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene
SMILESC/C=C(Cl)\C=C/C(=C\C)[N+](=O)[O-]
InChIInChI=1S/C8H10ClNO2/c1-3-7(9)5-6-8(4-2)10(11)12/h3-6H,1-2H3/b6-5-,7-3+,8-4+
InChIKeyCBZWFHDKPNOCDG-CRBAZOTPSA-N
XLogP2.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 52.87
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,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene?
The IUPAC name of (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene (CID 89295649) is (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene.
What is the SMILES notation for (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene?
The canonical SMILES for (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene is C/C=C(Cl)\C=C/C(=C\C)[N+](=O)[O-].
What is the InChIKey of (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene?
The InChIKey is CBZWFHDKPNOCDG-CRBAZOTPSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-3-7(9)5-6-8(4-2)10(11)12/h3-6H,1-2H3/b6-5-,7-3+,8-4+.
What are the key properties of (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene?
(2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene has a molecular weight of 187.63 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene is sourced from PubChem (CID 89295649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).