3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium

C17H11Br2N2O3+ — CID 175473718

IUPAC3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
SMILESCCc1oc2cc([N+]#N)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H10Br2N2O3/c1-2-13-15(10-4-3-9(21-20)7-14(10)24-13)16(22)8-5-11(18)17(23)12(19)6-8/h3-7H,2H2,1H3/p+1
InChIKeyYDJZMULFBZDBPE-UHFFFAOYSA-O
MW451.09 g/mol
LogP5.94
Rot. Bonds3

About 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium

3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium (PubChem CID 175473718) has the molecular formula C17H11Br2N2O3+ and a molecular weight of 451.09 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
PubChem CID175473718
Molecular FormulaC17H11Br2N2O3+
Molecular Weight451.09 g/mol
Exact Mass448.91
IUPAC Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
SMILESCCc1oc2cc([N+]#N)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H10Br2N2O3/c1-2-13-15(10-4-3-9(21-20)7-14(10)24-13)16(22)8-5-11(18)17(23)12(19)6-8/h3-7H,2H2,1H3/p+1
InChIKeyYDJZMULFBZDBPE-UHFFFAOYSA-O
XLogP5.94
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.09
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium?
The IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium (CID 175473718) is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium is CCc1oc2cc([N+]#N)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium?
The InChIKey is YDJZMULFBZDBPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H10Br2N2O3/c1-2-13-15(10-4-3-9(21-20)7-14(10)24-13)16(22)8-5-11(18)17(23)12(19)6-8/h3-7H,2H2,1H3/p+1.
What are the key properties of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium?
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium has a molecular weight of 451.09 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium is sourced from PubChem (CID 175473718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).