2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide

C20H16Br2O6 — CID 23513441

IUPAC2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
SMILESCc1ccccc1C(=O)C(O)(C(=O)Br)C(O)(C(=O)Br)C(=O)c1ccccc1C
InChIInChI=1S/C20H16Br2O6/c1-11-7-3-5-9-13(11)15(23)19(27,17(21)25)20(28,18(22)26)16(24)14-10-6-4-8-12(14)2/h3-10,27-28H,1-2H3
InChIKeyUTEVLEGKHOLLRS-UHFFFAOYSA-N
MW512.15 g/mol
LogP2.67
Rot. Bonds7

About 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide (PubChem CID 23513441) has the molecular formula C20H16Br2O6 and a molecular weight of 512.15 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
PubChem CID23513441
Molecular FormulaC20H16Br2O6
Molecular Weight512.15 g/mol
Exact Mass509.93
IUPAC Name2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
SMILESCc1ccccc1C(=O)C(O)(C(=O)Br)C(O)(C(=O)Br)C(=O)c1ccccc1C
InChIInChI=1S/C20H16Br2O6/c1-11-7-3-5-9-13(11)15(23)19(27,17(21)25)20(28,18(22)26)16(24)14-10-6-4-8-12(14)2/h3-10,27-28H,1-2H3
InChIKeyUTEVLEGKHOLLRS-UHFFFAOYSA-N
XLogP2.67
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.15
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid
CID 157437013
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
CID 102549894
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
N-bromo-N-cyclopropyl-2-methylbenzamide
CID 123832200
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572
bromo 2-methylbenzoate
CID 67185739
chromium(3+);formaldehyde;tris(2-methylbenzoate)
CID 19812099

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide?
The IUPAC name of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide (CID 23513441) is 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide.
What is the SMILES notation for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide?
The canonical SMILES for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide is Cc1ccccc1C(=O)C(O)(C(=O)Br)C(O)(C(=O)Br)C(=O)c1ccccc1C.
What is the InChIKey of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide?
The InChIKey is UTEVLEGKHOLLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2O6/c1-11-7-3-5-9-13(11)15(23)19(27,17(21)25)20(28,18(22)26)16(24)14-10-6-4-8-12(14)2/h3-10,27-28H,1-2H3.
What are the key properties of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide?
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide has a molecular weight of 512.15 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide is sourced from PubChem (CID 23513441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).