4-bromo-3-(methoxymethyl)benzoic acid

C9H9BrO3 — CID 19771229

IUPAC4-bromo-3-(methoxymethyl)benzoic acid
SMILESCOCc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H9BrO3/c1-13-5-7-4-6(9(11)12)2-3-8(7)10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyIEHZTVIQYVJWAK-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.29
Rot. Bonds3

About 4-bromo-3-(methoxymethyl)benzoic acid

4-bromo-3-(methoxymethyl)benzoic acid (PubChem CID 19771229) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 4-bromo-3-(methoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(methoxymethyl)benzoic acid
PubChem CID19771229
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name4-bromo-3-(methoxymethyl)benzoic acid
SMILESCOCc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H9BrO3/c1-13-5-7-4-6(9(11)12)2-3-8(7)10/h2-4H,5H2,1H3,(H,11,12)
InChIKeyIEHZTVIQYVJWAK-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
4-bromo-3-(trifluoromethoxymethyl)benzoic acid
CID 174686095
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321
4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid
CID 130302962
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(methoxymethyl)benzoic acid?
The IUPAC name of 4-bromo-3-(methoxymethyl)benzoic acid (CID 19771229) is 4-bromo-3-(methoxymethyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(methoxymethyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(methoxymethyl)benzoic acid is COCc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(methoxymethyl)benzoic acid?
The InChIKey is IEHZTVIQYVJWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-13-5-7-4-6(9(11)12)2-3-8(7)10/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 4-bromo-3-(methoxymethyl)benzoic acid?
4-bromo-3-(methoxymethyl)benzoic acid has a molecular weight of 245.07 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(methoxymethyl)benzoic acid is sourced from PubChem (CID 19771229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).