(1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium

C12H10F3N2O2+ — CID 10516158

IUPAC(1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium
SMILESCO/C(O)=C(\C=C\c1ccc(C(F)(F)F)cc1)[N+]#N
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)10(17-16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7H,1H3/p+1/b7-4+,11-10+
InChIKeyGQNLSKOXWLGNOG-QPABKMLOSA-O
MW271.22 g/mol
LogP3.95
Rot. Bonds3

About (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium

(1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium (PubChem CID 10516158) has the molecular formula C12H10F3N2O2+ and a molecular weight of 271.22 g/mol. Its IUPAC name is (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium.

Molecular Properties

Compound Name(1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium
PubChem CID10516158
Molecular FormulaC12H10F3N2O2+
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name(1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium
SMILESCO/C(O)=C(\C=C\c1ccc(C(F)(F)F)cc1)[N+]#N
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)10(17-16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7H,1H3/p+1/b7-4+,11-10+
InChIKeyGQNLSKOXWLGNOG-QPABKMLOSA-O
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium?
The IUPAC name of (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium (CID 10516158) is (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium.
What is the SMILES notation for (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium?
The canonical SMILES for (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium is CO/C(O)=C(\C=C\c1ccc(C(F)(F)F)cc1)[N+]#N.
What is the InChIKey of (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium?
The InChIKey is GQNLSKOXWLGNOG-QPABKMLOSA-O. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-11(18)10(17-16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7H,1H3/p+1/b7-4+,11-10+.
What are the key properties of (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium?
(1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium has a molecular weight of 271.22 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]buta-1,3-diene-2-diazonium is sourced from PubChem (CID 10516158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).