(1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium

C11H10BrN2O2+ — CID 11357978

IUPAC(1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium
SMILESCO/C(O)=C(\C=C\c1ccc(Br)cc1)[N+]#N
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)10(14-13)7-4-8-2-5-9(12)6-3-8/h2-7H,1H3/p+1/b7-4+,11-10+
InChIKeyUIUHDDJDIILWFR-QPABKMLOSA-O
MW282.12 g/mol
LogP3.69
Rot. Bonds3

About (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium

(1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium (PubChem CID 11357978) has the molecular formula C11H10BrN2O2+ and a molecular weight of 282.12 g/mol. Its IUPAC name is (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium.

Molecular Properties

Compound Name(1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium
PubChem CID11357978
Molecular FormulaC11H10BrN2O2+
Molecular Weight282.12 g/mol
Exact Mass280.99
IUPAC Name(1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium
SMILESCO/C(O)=C(\C=C\c1ccc(Br)cc1)[N+]#N
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)10(14-13)7-4-8-2-5-9(12)6-3-8/h2-7H,1H3/p+1/b7-4+,11-10+
InChIKeyUIUHDDJDIILWFR-QPABKMLOSA-O
XLogP3.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 53.69
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)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium?
The IUPAC name of (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium (CID 11357978) is (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium.
What is the SMILES notation for (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium?
The canonical SMILES for (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium is CO/C(O)=C(\C=C\c1ccc(Br)cc1)[N+]#N.
What is the InChIKey of (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium?
The InChIKey is UIUHDDJDIILWFR-QPABKMLOSA-O. The full InChI is InChI=1S/C11H9BrN2O2/c1-16-11(15)10(14-13)7-4-8-2-5-9(12)6-3-8/h2-7H,1H3/p+1/b7-4+,11-10+.
What are the key properties of (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium?
(1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium has a molecular weight of 282.12 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-(4-bromophenyl)-1-hydroxy-1-methoxybuta-1,3-diene-2-diazonium is sourced from PubChem (CID 11357978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).