2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid

C13H10INO3 — CID 23436563

IUPAC2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COc2cccnc2)cc1I
InChIInChI=1S/C13H10INO3/c14-12-6-9(3-4-11(12)13(16)17)8-18-10-2-1-5-15-7-10/h1-7H,8H2,(H,16,17)
InChIKeyRWKSVOXSEUDRBD-UHFFFAOYSA-N
MW355.13 g/mol
LogP2.96
Rot. Bonds4

About 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid

2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid (PubChem CID 23436563) has the molecular formula C13H10INO3 and a molecular weight of 355.13 g/mol. Its IUPAC name is 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid
PubChem CID23436563
Molecular FormulaC13H10INO3
Molecular Weight355.13 g/mol
Exact Mass354.97
IUPAC Name2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COc2cccnc2)cc1I
InChIInChI=1S/C13H10INO3/c14-12-6-9(3-4-11(12)13(16)17)8-18-10-2-1-5-15-7-10/h1-7H,8H2,(H,16,17)
InChIKeyRWKSVOXSEUDRBD-UHFFFAOYSA-N
XLogP2.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(pyridin-3-yloxymethyl)-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23436366
2-(pyridin-3-yloxymethyl)pyridine-3,5-dicarboxylic acid;hydrochloride
CID 70438795
2-bromo-4-(phenoxymethyl)benzoic acid
CID 117220284
4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
CID 114103651
2-(pyridin-3-yloxymethyl)-1-benzofuran-4-carboxylic acid
CID 117172450
4-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzoic acid
CID 106698444
3-[(4-methylphenyl)methoxy]pyridine
CID 58445986
3-[(3-fluorophenyl)methoxy]pyridine
CID 18758418
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
2-methyl-4-(pyridin-3-yloxymethyl)aniline
CID 117220552
2-chloro-5-(pyridin-3-yloxymethyl)aniline
CID 117221990
2-phenylmethoxy-4-pyridin-3-ylbenzoic acid
CID 66989978

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid?
The IUPAC name of 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid (CID 23436563) is 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid.
What is the SMILES notation for 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid?
The canonical SMILES for 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid is O=C(O)c1ccc(COc2cccnc2)cc1I.
What is the InChIKey of 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid?
The InChIKey is RWKSVOXSEUDRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO3/c14-12-6-9(3-4-11(12)13(16)17)8-18-10-2-1-5-15-7-10/h1-7H,8H2,(H,16,17).
What are the key properties of 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid?
2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid has a molecular weight of 355.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid is sourced from PubChem (CID 23436563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).