propan-2-yl 6-chloropyridine-2-carboxylate

C9H10ClNO2 — CID 18353783

IUPACpropan-2-yl 6-chloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(Cl)n1
InChIInChI=1S/C9H10ClNO2/c1-6(2)13-9(12)7-4-3-5-8(10)11-7/h3-6H,1-2H3
InChIKeyGQVJFDDVZQTLGH-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.30
Rot. Bonds2

About propan-2-yl 6-chloropyridine-2-carboxylate

propan-2-yl 6-chloropyridine-2-carboxylate (PubChem CID 18353783) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is propan-2-yl 6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-chloropyridine-2-carboxylate
PubChem CID18353783
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Namepropan-2-yl 6-chloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(Cl)n1
InChIInChI=1S/C9H10ClNO2/c1-6(2)13-9(12)7-4-3-5-8(10)11-7/h3-6H,1-2H3
InChIKeyGQVJFDDVZQTLGH-UHFFFAOYSA-N
XLogP2.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.30
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 6-chloropyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-chloropyridine-2-carboxylate (CID 18353783) is propan-2-yl 6-chloropyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-chloropyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-chloropyridine-2-carboxylate is CC(C)OC(=O)c1cccc(Cl)n1.
What is the InChIKey of propan-2-yl 6-chloropyridine-2-carboxylate?
The InChIKey is GQVJFDDVZQTLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6(2)13-9(12)7-4-3-5-8(10)11-7/h3-6H,1-2H3.
What are the key properties of propan-2-yl 6-chloropyridine-2-carboxylate?
propan-2-yl 6-chloropyridine-2-carboxylate has a molecular weight of 199.64 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-chloropyridine-2-carboxylate is sourced from PubChem (CID 18353783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).