3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid

C14H11Br2NO4 — CID 79407875

IUPAC3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
SMILESCOc1cc(Br)c(OCc2cccnc2C(=O)O)cc1Br
InChIInChI=1S/C14H11Br2NO4/c1-20-11-5-10(16)12(6-9(11)15)21-7-8-3-2-4-17-13(8)14(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyVNPFJMZCWYXFNT-UHFFFAOYSA-N
MW417.05 g/mol
LogP3.89
Rot. Bonds5

About 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid

3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid (PubChem CID 79407875) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
PubChem CID79407875
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
SMILESCOc1cc(Br)c(OCc2cccnc2C(=O)O)cc1Br
InChIInChI=1S/C14H11Br2NO4/c1-20-11-5-10(16)12(6-9(11)15)21-7-8-3-2-4-17-13(8)14(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyVNPFJMZCWYXFNT-UHFFFAOYSA-N
XLogP3.89
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-ethylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074333
3-[(2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63073600
3-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074336
(5-bromo-2-hydroxy-4-methoxyphenyl)-(3-hydroxy-2-pyridinyl)methanone
CID 139764301
3-[(2,3-difluorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63097860
3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboxylic acid
CID 81325707
3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63075197
3-[[4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 63073121
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid
CID 80724776
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
3-[(3-tert-butylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074328

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid (CID 79407875) is 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid is COc1cc(Br)c(OCc2cccnc2C(=O)O)cc1Br.
What is the InChIKey of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid?
The InChIKey is VNPFJMZCWYXFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-20-11-5-10(16)12(6-9(11)15)21-7-8-3-2-4-17-13(8)14(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid?
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid has a molecular weight of 417.05 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79407875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).