6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid

C17H7Br2NO8 — CID 146635508

IUPAC6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid
SMILESO=C(Oc1c(Br)c(Br)cc2cc(C(=O)O)c(=O)oc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H7Br2NO8/c18-10-6-7-5-9(15(21)22)17(24)27-13(7)14(12(10)19)28-16(23)8-3-1-2-4-11(8)20(25)26/h1-6H,(H,21,22)
InChIKeyOJXCAQUUYOFMLW-UHFFFAOYSA-N
MW513.05 g/mol
LogP4.14
Rot. Bonds4

About 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid

6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid (PubChem CID 146635508) has the molecular formula C17H7Br2NO8 and a molecular weight of 513.05 g/mol. Its IUPAC name is 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid
PubChem CID146635508
Molecular FormulaC17H7Br2NO8
Molecular Weight513.05 g/mol
Exact Mass510.85
IUPAC Name6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid
SMILESO=C(Oc1c(Br)c(Br)cc2cc(C(=O)O)c(=O)oc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H7Br2NO8/c18-10-6-7-5-9(15(21)22)17(24)27-13(7)14(12(10)19)28-16(23)8-3-1-2-4-11(8)20(25)26/h1-6H,(H,21,22)
InChIKeyOJXCAQUUYOFMLW-UHFFFAOYSA-N
XLogP4.14
TPSA136.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.05
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid
CID 146635485
6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
CID 21236027
6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid
CID 918806
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
benzene;2-nitrobenzoic acid
CID 19891435
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(3-oxocyclohexen-1-yl) 2-nitrobenzoate
CID 11021637
2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid
CID 171979283

Frequently Asked Questions

What is the IUPAC name of 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid (CID 146635508) is 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid is O=C(Oc1c(Br)c(Br)cc2cc(C(=O)O)c(=O)oc12)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The InChIKey is OJXCAQUUYOFMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Br2NO8/c18-10-6-7-5-9(15(21)22)17(24)27-13(7)14(12(10)19)28-16(23)8-3-1-2-4-11(8)20(25)26/h1-6H,(H,21,22).
What are the key properties of 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid has a molecular weight of 513.05 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 146635508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).