propan-2-yl 2,5-dichloropyridine-3-carboxylate

C9H9Cl2NO2 — CID 133060065

IUPACpropan-2-yl 2,5-dichloropyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)cnc1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-5(2)14-9(13)7-3-6(10)4-12-8(7)11/h3-5H,1-2H3
InChIKeyBJMGRFMFJAQPNF-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.95
Rot. Bonds2

About propan-2-yl 2,5-dichloropyridine-3-carboxylate

propan-2-yl 2,5-dichloropyridine-3-carboxylate (PubChem CID 133060065) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is propan-2-yl 2,5-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,5-dichloropyridine-3-carboxylate
PubChem CID133060065
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Namepropan-2-yl 2,5-dichloropyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)cnc1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-5(2)14-9(13)7-3-6(10)4-12-8(7)11/h3-5H,1-2H3
InChIKeyBJMGRFMFJAQPNF-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 propan-2-yl 2,5-dichloropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2,5-dichloropyridine-3-carboxylate (CID 133060065) is propan-2-yl 2,5-dichloropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,5-dichloropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2,5-dichloropyridine-3-carboxylate is CC(C)OC(=O)c1cc(Cl)cnc1Cl.
What is the InChIKey of propan-2-yl 2,5-dichloropyridine-3-carboxylate?
The InChIKey is BJMGRFMFJAQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-5(2)14-9(13)7-3-6(10)4-12-8(7)11/h3-5H,1-2H3.
What are the key properties of propan-2-yl 2,5-dichloropyridine-3-carboxylate?
propan-2-yl 2,5-dichloropyridine-3-carboxylate has a molecular weight of 234.08 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-dichloropyridine-3-carboxylate is sourced from PubChem (CID 133060065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).