3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid

C13H9Br2NO3 — CID 102765543

IUPAC3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cncc(Br)c2)c(Br)c1
InChIInChI=1S/C13H9Br2NO3/c14-10-4-11(6-16-5-10)19-7-9-2-1-8(13(17)18)3-12(9)15/h1-6H,7H2,(H,17,18)
InChIKeyMMCHBJNEXNWILZ-UHFFFAOYSA-N
MW387.03 g/mol
LogP3.88
Rot. Bonds4

About 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid

3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid (PubChem CID 102765543) has the molecular formula C13H9Br2NO3 and a molecular weight of 387.03 g/mol. Its IUPAC name is 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
PubChem CID102765543
Molecular FormulaC13H9Br2NO3
Molecular Weight387.03 g/mol
Exact Mass384.89
IUPAC Name3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cncc(Br)c2)c(Br)c1
InChIInChI=1S/C13H9Br2NO3/c14-10-4-11(6-16-5-10)19-7-9-2-1-8(13(17)18)3-12(9)15/h1-6H,7H2,(H,17,18)
InChIKeyMMCHBJNEXNWILZ-UHFFFAOYSA-N
XLogP3.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.03
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromo-4-fluorophenyl)methoxy]pyridine-3-carboxylic acid
CID 63850652
3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
CID 102765519
3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
5-[(5-bromo-3-pyridinyl)methoxy]pyridine-3-carboxylic acid
CID 104795977
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482278
3-bromo-5-phenylmethoxypyridine
CID 15389198
N-[[3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]phenyl]methyl]cyclopropanamine
CID 102773650
methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
CID 82976044
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-bromo-4-[(4-bromophenoxy)methyl]benzohydrazide
CID 102774300
3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid (CID 102765543) is 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid is O=C(O)c1ccc(COc2cncc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid?
The InChIKey is MMCHBJNEXNWILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO3/c14-10-4-11(6-16-5-10)19-7-9-2-1-8(13(17)18)3-12(9)15/h1-6H,7H2,(H,17,18).
What are the key properties of 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid?
3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid has a molecular weight of 387.03 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid is sourced from PubChem (CID 102765543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).