propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate

C9H10Cl2N2O2 — CID 142076144

IUPACpropan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1nc(Cl)cc(N)c1Cl
InChIInChI=1S/C9H10Cl2N2O2/c1-4(2)15-9(14)8-7(11)5(12)3-6(10)13-8/h3-4H,1-2H3,(H2,12,13)
InChIKeyWBRUCXXOKFECQJ-UHFFFAOYSA-N
MW249.10 g/mol
LogP2.54
Rot. Bonds2

About propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate

propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate (PubChem CID 142076144) has the molecular formula C9H10Cl2N2O2 and a molecular weight of 249.10 g/mol. Its IUPAC name is propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate
PubChem CID142076144
Molecular FormulaC9H10Cl2N2O2
Molecular Weight249.10 g/mol
Exact Mass248.01
IUPAC Namepropan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1nc(Cl)cc(N)c1Cl
InChIInChI=1S/C9H10Cl2N2O2/c1-4(2)15-9(14)8-7(11)5(12)3-6(10)13-8/h3-4H,1-2H3,(H2,12,13)
InChIKeyWBRUCXXOKFECQJ-UHFFFAOYSA-N
XLogP2.54
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.54
H-Bond Donors ≤ 51
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 propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate (CID 142076144) is propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate is CC(C)OC(=O)c1nc(Cl)cc(N)c1Cl.
What is the InChIKey of propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate?
The InChIKey is WBRUCXXOKFECQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O2/c1-4(2)15-9(14)8-7(11)5(12)3-6(10)13-8/h3-4H,1-2H3,(H2,12,13).
What are the key properties of propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate?
propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate has a molecular weight of 249.10 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-amino-3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 142076144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).