8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one

C19H6Br2N2O7S2 — CID 87235201

IUPAC8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])cc(Br)c2sc1=O)c1cc2cc([N+](=O)[O-])cc(Br)c2sc1=O
InChIInChI=1S/C19H6Br2N2O7S2/c20-13-5-9(22(27)28)1-7-3-11(18(25)31-16(7)13)15(24)12-4-8-2-10(23(29)30)6-14(21)17(8)32-19(12)26/h1-6H
InChIKeyFQEOFQXMBPUUOG-UHFFFAOYSA-N
MW598.21 g/mol
LogP5.41
Rot. Bonds4

About 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one

8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one (PubChem CID 87235201) has the molecular formula C19H6Br2N2O7S2 and a molecular weight of 598.21 g/mol. Its IUPAC name is 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one.

Molecular Properties

Compound Name8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one
PubChem CID87235201
Molecular FormulaC19H6Br2N2O7S2
Molecular Weight598.21 g/mol
Exact Mass595.80
IUPAC Name8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])cc(Br)c2sc1=O)c1cc2cc([N+](=O)[O-])cc(Br)c2sc1=O
InChIInChI=1S/C19H6Br2N2O7S2/c20-13-5-9(22(27)28)1-7-3-11(18(25)31-16(7)13)15(24)12-4-8-2-10(23(29)30)6-14(21)17(8)32-19(12)26/h1-6H
InChIKeyFQEOFQXMBPUUOG-UHFFFAOYSA-N
XLogP5.41
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.21
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one?
The IUPAC name of 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one (CID 87235201) is 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one.
What is the SMILES notation for 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one?
The canonical SMILES for 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one is O=C(c1cc2cc([N+](=O)[O-])cc(Br)c2sc1=O)c1cc2cc([N+](=O)[O-])cc(Br)c2sc1=O.
What is the InChIKey of 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one?
The InChIKey is FQEOFQXMBPUUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6Br2N2O7S2/c20-13-5-9(22(27)28)1-7-3-11(18(25)31-16(7)13)15(24)12-4-8-2-10(23(29)30)6-14(21)17(8)32-19(12)26/h1-6H.
What are the key properties of 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one?
8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one has a molecular weight of 598.21 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one is sourced from PubChem (CID 87235201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).