2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde

C20H8Br2N2O8 — CID 89373864

IUPAC2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1c2cc([N+](=O)[O-])c(=O)c(Br)c-2oc2c(Br)c(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H8Br2N2O8/c21-15-17(26)12(23(28)29)5-10-14(9-4-2-1-3-8(9)7-25)11-6-13(24(30)31)18(27)16(22)20(11)32-19(10)15/h1-7,26H
InChIKeyKIQNLFFIGKEPJA-UHFFFAOYSA-N
MW564.10 g/mol
LogP5.42
Rot. Bonds4

About 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde

2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde (PubChem CID 89373864) has the molecular formula C20H8Br2N2O8 and a molecular weight of 564.10 g/mol. Its IUPAC name is 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde.

Molecular Properties

Compound Name2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde
PubChem CID89373864
Molecular FormulaC20H8Br2N2O8
Molecular Weight564.10 g/mol
Exact Mass561.86
IUPAC Name2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1c2cc([N+](=O)[O-])c(=O)c(Br)c-2oc2c(Br)c(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H8Br2N2O8/c21-15-17(26)12(23(28)29)5-10-14(9-4-2-1-3-8(9)7-25)11-6-13(24(30)31)18(27)16(22)20(11)32-19(10)15/h1-7,26H
InChIKeyKIQNLFFIGKEPJA-UHFFFAOYSA-N
XLogP5.42
TPSA153.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.10
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde?
The IUPAC name of 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde (CID 89373864) is 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde.
What is the SMILES notation for 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde?
The canonical SMILES for 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde is O=Cc1ccccc1-c1c2cc([N+](=O)[O-])c(=O)c(Br)c-2oc2c(Br)c(O)c([N+](=O)[O-])cc12.
What is the InChIKey of 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde?
The InChIKey is KIQNLFFIGKEPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Br2N2O8/c21-15-17(26)12(23(28)29)5-10-14(9-4-2-1-3-8(9)7-25)11-6-13(24(30)31)18(27)16(22)20(11)32-19(10)15/h1-7,26H.
What are the key properties of 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde?
2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde has a molecular weight of 564.10 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde is sourced from PubChem (CID 89373864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).