methyl 4-amino-3,6-dichloropyridine-2-carboxylate

C7H6Cl2N2O2 — CID 22677331

IUPACmethyl 4-amino-3,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(N)c1Cl
InChIInChI=1S/C7H6Cl2N2O2/c1-13-7(12)6-5(9)3(10)2-4(8)11-6/h2H,1H3,(H2,10,11)
InChIKeyFRMBCYILCYTPHY-UHFFFAOYSA-N
MW221.04 g/mol
LogP1.76
Rot. Bonds1

About methyl 4-amino-3,6-dichloropyridine-2-carboxylate

methyl 4-amino-3,6-dichloropyridine-2-carboxylate (PubChem CID 22677331) has the molecular formula C7H6Cl2N2O2 and a molecular weight of 221.04 g/mol. Its IUPAC name is methyl 4-amino-3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3,6-dichloropyridine-2-carboxylate
PubChem CID22677331
Molecular FormulaC7H6Cl2N2O2
Molecular Weight221.04 g/mol
Exact Mass219.98
IUPAC Namemethyl 4-amino-3,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(N)c1Cl
InChIInChI=1S/C7H6Cl2N2O2/c1-13-7(12)6-5(9)3(10)2-4(8)11-6/h2H,1H3,(H2,10,11)
InChIKeyFRMBCYILCYTPHY-UHFFFAOYSA-N
XLogP1.76
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 51.76
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 methyl 4-amino-3,6-dichloropyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3,6-dichloropyridine-2-carboxylate (CID 22677331) is methyl 4-amino-3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3,6-dichloropyridine-2-carboxylate is COC(=O)c1nc(Cl)cc(N)c1Cl.
What is the InChIKey of methyl 4-amino-3,6-dichloropyridine-2-carboxylate?
The InChIKey is FRMBCYILCYTPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O2/c1-13-7(12)6-5(9)3(10)2-4(8)11-6/h2H,1H3,(H2,10,11).
What are the key properties of methyl 4-amino-3,6-dichloropyridine-2-carboxylate?
methyl 4-amino-3,6-dichloropyridine-2-carboxylate has a molecular weight of 221.04 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 22677331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).