methyl 2-bromo-4-formyl-5-hydroxybenzoate

C9H7BrO4 — CID 90036125

IUPACmethyl 2-bromo-4-formyl-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(C=O)cc1Br
InChIInChI=1S/C9H7BrO4/c1-14-9(13)6-3-8(12)5(4-11)2-7(6)10/h2-4,12H,1H3
InChIKeyZGGSXNKLOOICDY-UHFFFAOYSA-N
MW259.06 g/mol
LogP1.75
Rot. Bonds2

About methyl 2-bromo-4-formyl-5-hydroxybenzoate

methyl 2-bromo-4-formyl-5-hydroxybenzoate (PubChem CID 90036125) has the molecular formula C9H7BrO4 and a molecular weight of 259.06 g/mol. Its IUPAC name is methyl 2-bromo-4-formyl-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-formyl-5-hydroxybenzoate
PubChem CID90036125
Molecular FormulaC9H7BrO4
Molecular Weight259.06 g/mol
Exact Mass257.95
IUPAC Namemethyl 2-bromo-4-formyl-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(C=O)cc1Br
InChIInChI=1S/C9H7BrO4/c1-14-9(13)6-3-8(12)5(4-11)2-7(6)10/h2-4,12H,1H3
InChIKeyZGGSXNKLOOICDY-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-formyl-4-hydroxybenzoate
CID 130063171
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
CID 171011223
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methoxymethane;methyl 3,6,7-triformylnaphthalene-2-carboxylate
CID 144983878
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
methyl 13-formyl-4,6-dioxo-5-oxatetracyclo[7.6.0.03,7.010,15]pentadeca-1,3(7),8,10(15),11,13-hexaene-12-carboxylate
CID 145312619

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-formyl-5-hydroxybenzoate?
The IUPAC name of methyl 2-bromo-4-formyl-5-hydroxybenzoate (CID 90036125) is methyl 2-bromo-4-formyl-5-hydroxybenzoate.
What is the SMILES notation for methyl 2-bromo-4-formyl-5-hydroxybenzoate?
The canonical SMILES for methyl 2-bromo-4-formyl-5-hydroxybenzoate is COC(=O)c1cc(O)c(C=O)cc1Br.
What is the InChIKey of methyl 2-bromo-4-formyl-5-hydroxybenzoate?
The InChIKey is ZGGSXNKLOOICDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c1-14-9(13)6-3-8(12)5(4-11)2-7(6)10/h2-4,12H,1H3.
What are the key properties of methyl 2-bromo-4-formyl-5-hydroxybenzoate?
methyl 2-bromo-4-formyl-5-hydroxybenzoate has a molecular weight of 259.06 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-formyl-5-hydroxybenzoate is sourced from PubChem (CID 90036125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).