4-(bromomethyl)-5-methoxy-2-methylbenzoic acid

C10H11BrO3 — CID 91311963

IUPAC4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(C)cc1CBr
InChIInChI=1S/C10H11BrO3/c1-6-3-7(5-11)9(14-2)4-8(6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyZZCQOWULSZLKBJ-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.60
Rot. Bonds3

About 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid

4-(bromomethyl)-5-methoxy-2-methylbenzoic acid (PubChem CID 91311963) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
PubChem CID91311963
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(C)cc1CBr
InChIInChI=1S/C10H11BrO3/c1-6-3-7(5-11)9(14-2)4-8(6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyZZCQOWULSZLKBJ-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
CID 130407749
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
5-(fluoromethyl)-2,4-dimethoxybenzoic acid
CID 84680158
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid?
The IUPAC name of 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid (CID 91311963) is 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid.
What is the SMILES notation for 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid?
The canonical SMILES for 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid is COc1cc(C(=O)O)c(C)cc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid?
The InChIKey is ZZCQOWULSZLKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-3-7(5-11)9(14-2)4-8(6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid?
4-(bromomethyl)-5-methoxy-2-methylbenzoic acid has a molecular weight of 259.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-methoxy-2-methylbenzoic acid is sourced from PubChem (CID 91311963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).