3-(bromomethyl)-4-methoxycarbonylbenzoic acid

C10H9BrO4 — CID 141496614

IUPAC3-(bromomethyl)-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1CBr
InChIInChI=1S/C10H9BrO4/c1-15-10(14)8-3-2-6(9(12)13)4-7(8)5-11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyOEXBITTVJCKYEF-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.07
Rot. Bonds3

About 3-(bromomethyl)-4-methoxycarbonylbenzoic acid

3-(bromomethyl)-4-methoxycarbonylbenzoic acid (PubChem CID 141496614) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-4-methoxycarbonylbenzoic acid
PubChem CID141496614
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name3-(bromomethyl)-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1CBr
InChIInChI=1S/C10H9BrO4/c1-15-10(14)8-3-2-6(9(12)13)4-7(8)5-11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyOEXBITTVJCKYEF-UHFFFAOYSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031
4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid
CID 175420904
ethane;4-methoxycarbonylphthalic acid
CID 143938031

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methoxycarbonylbenzoic acid?
The IUPAC name of 3-(bromomethyl)-4-methoxycarbonylbenzoic acid (CID 141496614) is 3-(bromomethyl)-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-(bromomethyl)-4-methoxycarbonylbenzoic acid is COC(=O)c1ccc(C(=O)O)cc1CBr.
What is the InChIKey of 3-(bromomethyl)-4-methoxycarbonylbenzoic acid?
The InChIKey is OEXBITTVJCKYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-15-10(14)8-3-2-6(9(12)13)4-7(8)5-11/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 3-(bromomethyl)-4-methoxycarbonylbenzoic acid?
3-(bromomethyl)-4-methoxycarbonylbenzoic acid has a molecular weight of 273.08 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 141496614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).