3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid

C7H5ClINO2 — CID 89158028

IUPAC3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CI)cc1Cl
InChIInChI=1S/C7H5ClINO2/c8-5-1-4(2-9)3-10-6(5)7(11)12/h1,3H,2H2,(H,11,12)
InChIKeyFVQRHCKCHPXTCE-UHFFFAOYSA-N
MW297.48 g/mol
LogP2.37
Rot. Bonds2

About 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid

3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid (PubChem CID 89158028) has the molecular formula C7H5ClINO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid
PubChem CID89158028
Molecular FormulaC7H5ClINO2
Molecular Weight297.48 g/mol
Exact Mass296.91
IUPAC Name3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CI)cc1Cl
InChIInChI=1S/C7H5ClINO2/c8-5-1-4(2-9)3-10-6(5)7(11)12/h1,3H,2H2,(H,11,12)
InChIKeyFVQRHCKCHPXTCE-UHFFFAOYSA-N
XLogP2.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid (CID 89158028) is 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid is O=C(O)c1ncc(CI)cc1Cl.
What is the InChIKey of 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid?
The InChIKey is FVQRHCKCHPXTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClINO2/c8-5-1-4(2-9)3-10-6(5)7(11)12/h1,3H,2H2,(H,11,12).
What are the key properties of 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid?
3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid has a molecular weight of 297.48 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89158028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).