3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid

C14H12BrNO3 — CID 144783930

IUPAC3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid
SMILESCc1cccc(OCc2c(Br)cccc2C(=O)O)n1
InChIInChI=1S/C14H12BrNO3/c1-9-4-2-7-13(16-9)19-8-11-10(14(17)18)5-3-6-12(11)15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZIRDCTPZNANOCE-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.43
Rot. Bonds4

About 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid

3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid (PubChem CID 144783930) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid
PubChem CID144783930
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid
SMILESCc1cccc(OCc2c(Br)cccc2C(=O)O)n1
InChIInChI=1S/C14H12BrNO3/c1-9-4-2-7-13(16-9)19-8-11-10(14(17)18)5-3-6-12(11)15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZIRDCTPZNANOCE-UHFFFAOYSA-N
XLogP3.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
CID 121367474
3-bromo-2-(3-chloropropyl)benzoic acid
CID 134625117
1-[3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144784206
2-[(6-methyl-2-pyridinyl)oxy]acetamide
CID 22228306
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
2-methyl-6-(pyridin-2-ylmethoxy)pyridine
CID 86815736
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
3-chloro-N-methyl-2-[(6-methyl-2-pyridinyl)oxymethyl]aniline
CID 144783827

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid?
The IUPAC name of 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid (CID 144783930) is 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid?
The canonical SMILES for 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid is Cc1cccc(OCc2c(Br)cccc2C(=O)O)n1.
What is the InChIKey of 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid?
The InChIKey is ZIRDCTPZNANOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9-4-2-7-13(16-9)19-8-11-10(14(17)18)5-3-6-12(11)15/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid?
3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid is sourced from PubChem (CID 144783930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).