3,6-dichloropyridine-2-carboxylic acid;propan-2-amine

C9H12Cl2N2O2 — CID 174671655

IUPAC3,6-dichloropyridine-2-carboxylic acid;propan-2-amine
SMILESCC(C)N.O=C(O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C6H3Cl2NO2.C3H9N/c7-3-1-2-4(8)9-5(3)6(10)11;1-3(2)4/h1-2H,(H,10,11);3H,4H2,1-2H3
InChIKeyAKKOUZZHYFTROX-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.44
Rot. Bonds1

About 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine

3,6-dichloropyridine-2-carboxylic acid;propan-2-amine (PubChem CID 174671655) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine.

Molecular Properties

Compound Name3,6-dichloropyridine-2-carboxylic acid;propan-2-amine
PubChem CID174671655
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name3,6-dichloropyridine-2-carboxylic acid;propan-2-amine
SMILESCC(C)N.O=C(O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C6H3Cl2NO2.C3H9N/c7-3-1-2-4(8)9-5(3)6(10)11;1-3(2)4/h1-2H,(H,10,11);3H,4H2,1-2H3
InChIKeyAKKOUZZHYFTROX-UHFFFAOYSA-N
XLogP2.44
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;propan-2-amine?
The IUPAC name of 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine (CID 174671655) is 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine.
What is the SMILES notation for 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine?
The canonical SMILES for 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine is CC(C)N.O=C(O)c1nc(Cl)ccc1Cl.
What is the InChIKey of 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine?
The InChIKey is AKKOUZZHYFTROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO2.C3H9N/c7-3-1-2-4(8)9-5(3)6(10)11;1-3(2)4/h1-2H,(H,10,11);3H,4H2,1-2H3.
What are the key properties of 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine?
3,6-dichloropyridine-2-carboxylic acid;propan-2-amine has a molecular weight of 251.11 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloropyridine-2-carboxylic acid;propan-2-amine is sourced from PubChem (CID 174671655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).