(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate

C15H11BrO4 — CID 88725286

IUPAC(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate
SMILESCc1cccc(C(=O)OC(=O)c2cc(Br)ccc2O)c1
InChIInChI=1S/C15H11BrO4/c1-9-3-2-4-10(7-9)14(18)20-15(19)12-8-11(16)5-6-13(12)17/h2-8,17H,1H3
InChIKeyAIPLXHYAVWUHFM-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.46
Rot. Bonds2

About (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate

(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate (PubChem CID 88725286) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate
PubChem CID88725286
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate
SMILESCc1cccc(C(=O)OC(=O)c2cc(Br)ccc2O)c1
InChIInChI=1S/C15H11BrO4/c1-9-3-2-4-10(7-9)14(18)20-15(19)12-8-11(16)5-6-13(12)17/h2-8,17H,1H3
InChIKeyAIPLXHYAVWUHFM-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate
CID 171478324
(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
(4-bromo-2-iodophenyl)-(3-methylphenyl)methanone
CID 15467561
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575
butanoyl 3-methylbenzoate
CID 174819018
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(5-bromo-2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27164936
but-2-enoyl 3-bromobenzoate
CID 91080550

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate?
The IUPAC name of (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate (CID 88725286) is (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate?
The canonical SMILES for (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate is Cc1cccc(C(=O)OC(=O)c2cc(Br)ccc2O)c1.
What is the InChIKey of (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate?
The InChIKey is AIPLXHYAVWUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-9-3-2-4-10(7-9)14(18)20-15(19)12-8-11(16)5-6-13(12)17/h2-8,17H,1H3.
What are the key properties of (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate?
(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate has a molecular weight of 335.15 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzoyl) 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 88725286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).