2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate

C20H11Br2O5- — CID 85026489

IUPAC2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate
SMILESO=C1C=CC2=C(c3ccccc3C(=O)[O-])C3C=CC(=O)C(Br)C3OC2=C1Br
InChIInChI=1S/C20H12Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,16,18H,(H,25,26)/p-1
InChIKeyKFCJJHDCJNEHMT-UHFFFAOYSA-M
MW491.11 g/mol
LogP2.47
Rot. Bonds2

About 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate

2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate (PubChem CID 85026489) has the molecular formula C20H11Br2O5- and a molecular weight of 491.11 g/mol. Its IUPAC name is 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate.

Molecular Properties

Compound Name2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate
PubChem CID85026489
Molecular FormulaC20H11Br2O5-
Molecular Weight491.11 g/mol
Exact Mass488.90
IUPAC Name2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate
SMILESO=C1C=CC2=C(c3ccccc3C(=O)[O-])C3C=CC(=O)C(Br)C3OC2=C1Br
InChIInChI=1S/C20H12Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,16,18H,(H,25,26)/p-1
InChIKeyKFCJJHDCJNEHMT-UHFFFAOYSA-M
XLogP2.47
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.11
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate?
The IUPAC name of 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate (CID 85026489) is 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate.
What is the SMILES notation for 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate?
The canonical SMILES for 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate is O=C1C=CC2=C(c3ccccc3C(=O)[O-])C3C=CC(=O)C(Br)C3OC2=C1Br.
What is the InChIKey of 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate?
The InChIKey is KFCJJHDCJNEHMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,16,18H,(H,25,26)/p-1.
What are the key properties of 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate?
2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate has a molecular weight of 491.11 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromo-3,6-dioxo-4a,9a-dihydro-4H-xanthen-9-yl)benzoate is sourced from PubChem (CID 85026489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).