5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid

C17H8Br2N2O8 — CID 159786507

IUPAC5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c([N+](=O)[O-])cc(Br)cc12.O=[N+]([O-])c1cc(Br)cc2ccoc12
InChIInChI=1S/C9H4BrNO5.C8H4BrNO3/c10-4-1-5-6(9(12)13)3-16-8(5)7(2-4)11(14)15;9-6-3-5-1-2-13-8(5)7(4-6)10(11)12/h1-3H,(H,12,13);1-4H
InChIKeyNHZZMXAFKNGOKW-UHFFFAOYSA-N
MW528.07 g/mol
LogP5.91
Rot. Bonds3

About 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid

5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid (PubChem CID 159786507) has the molecular formula C17H8Br2N2O8 and a molecular weight of 528.07 g/mol. Its IUPAC name is 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid
PubChem CID159786507
Molecular FormulaC17H8Br2N2O8
Molecular Weight528.07 g/mol
Exact Mass525.86
IUPAC Name5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c([N+](=O)[O-])cc(Br)cc12.O=[N+]([O-])c1cc(Br)cc2ccoc12
InChIInChI=1S/C9H4BrNO5.C8H4BrNO3/c10-4-1-5-6(9(12)13)3-16-8(5)7(2-4)11(14)15;9-6-3-5-1-2-13-8(5)7(4-6)10(11)12/h1-3H,(H,12,13);1-4H
InChIKeyNHZZMXAFKNGOKW-UHFFFAOYSA-N
XLogP5.91
TPSA149.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
CID 21236027
5-bromo-7-nitro-3-(trifluoromethyl)-1-benzofuran
CID 166609390
6-bromo-8-nitro-4-oxochromene-3-carbaldehyde
CID 39095532
2-(5-bromo-1-benzofuran-7-yl)acetic acid
CID 83900977
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
4-bromo-5-fluoro-7-nitro-1-benzofuran
CID 170560184
6-bromo-1-benzofuran-3-carboxylic acid
CID 71743436
7-bromo-5-nitro-1-benzofuran
CID 22144877
3-bromo-1-nitronaphthalene
CID 826291
4-bromo-2-nitrobenzoic acid;piperidine
CID 157164606
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 3302132

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid (CID 159786507) is 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid is O=C(O)c1coc2c([N+](=O)[O-])cc(Br)cc12.O=[N+]([O-])c1cc(Br)cc2ccoc12.
What is the InChIKey of 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid?
The InChIKey is NHZZMXAFKNGOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNO5.C8H4BrNO3/c10-4-1-5-6(9(12)13)3-16-8(5)7(2-4)11(14)15;9-6-3-5-1-2-13-8(5)7(4-6)10(11)12/h1-3H,(H,12,13);1-4H.
What are the key properties of 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid?
5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid has a molecular weight of 528.07 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 159786507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).