3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid

C12H8Cl2N2O4 — CID 135285056

IUPAC3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.O=C(O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C6H3Cl2NO2.C6H5NO2/c7-3-1-2-4(8)9-5(3)6(10)11;8-6(9)5-3-1-2-4-7-5/h1-2H,(H,10,11);1-4H,(H,8,9)
InChIKeyNTMPBUUKQHZIBV-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.87
Rot. Bonds2

About 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid

3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid (PubChem CID 135285056) has the molecular formula C12H8Cl2N2O4 and a molecular weight of 315.11 g/mol. Its IUPAC name is 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid
PubChem CID135285056
Molecular FormulaC12H8Cl2N2O4
Molecular Weight315.11 g/mol
Exact Mass313.99
IUPAC Name3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.O=C(O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C6H3Cl2NO2.C6H5NO2/c7-3-1-2-4(8)9-5(3)6(10)11;8-6(9)5-3-1-2-4-7-5/h1-2H,(H,10,11);1-4H,(H,8,9)
InChIKeyNTMPBUUKQHZIBV-UHFFFAOYSA-N
XLogP2.87
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid?
The IUPAC name of 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid (CID 135285056) is 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid.
What is the SMILES notation for 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid?
The canonical SMILES for 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.O=C(O)c1nc(Cl)ccc1Cl.
What is the InChIKey of 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid?
The InChIKey is NTMPBUUKQHZIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO2.C6H5NO2/c7-3-1-2-4(8)9-5(3)6(10)11;8-6(9)5-3-1-2-4-7-5/h1-2H,(H,10,11);1-4H,(H,8,9).
What are the key properties of 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid?
3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid has a molecular weight of 315.11 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid is sourced from PubChem (CID 135285056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).