(3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene

C7H7ClN2O4 — CID 89085776

IUPAC(3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene
SMILESC=C(Cl)/C(=C/C(=C\C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O4/c1-3-6(9(11)12)4-7(5(2)8)10(13)14/h3-4H,2H2,1H3/b6-3+,7-4+
InChIKeyKPGKAQPSIZFQAO-XOKGJFMYSA-N
MW218.60 g/mol
LogP2.08
Rot. Bonds4

About (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene

(3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene (PubChem CID 89085776) has the molecular formula C7H7ClN2O4 and a molecular weight of 218.60 g/mol. Its IUPAC name is (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene
PubChem CID89085776
Molecular FormulaC7H7ClN2O4
Molecular Weight218.60 g/mol
Exact Mass218.01
IUPAC Name(3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene
SMILESC=C(Cl)/C(=C/C(=C\C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O4/c1-3-6(9(11)12)4-7(5(2)8)10(13)14/h3-4H,2H2,1H3/b6-3+,7-4+
InChIKeyKPGKAQPSIZFQAO-XOKGJFMYSA-N
XLogP2.08
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.60
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene?
The IUPAC name of (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene (CID 89085776) is (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene is C=C(Cl)/C(=C/C(=C\C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene?
The InChIKey is KPGKAQPSIZFQAO-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H7ClN2O4/c1-3-6(9(11)12)4-7(5(2)8)10(13)14/h3-4H,2H2,1H3/b6-3+,7-4+.
What are the key properties of (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene?
(3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene has a molecular weight of 218.60 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene is sourced from PubChem (CID 89085776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).