methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate

C9H9ClN2O3 — CID 75525031

IUPACmethyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)CCl)n1
InChIInChI=1S/C9H9ClN2O3/c1-15-9(14)6-3-2-4-7(11-6)12-8(13)5-10/h2-4H,5H2,1H3,(H,11,12,13)
InChIKeyLANIZQHHVOCSBP-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.05
Rot. Bonds3

About methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate

methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate (PubChem CID 75525031) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate
PubChem CID75525031
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Namemethyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)CCl)n1
InChIInChI=1S/C9H9ClN2O3/c1-15-9(14)6-3-2-4-7(11-6)12-8(13)5-10/h2-4H,5H2,1H3,(H,11,12,13)
InChIKeyLANIZQHHVOCSBP-UHFFFAOYSA-N
XLogP1.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate (CID 75525031) is methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate is COC(=O)c1cccc(NC(=O)CCl)n1.
What is the InChIKey of methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate?
The InChIKey is LANIZQHHVOCSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-15-9(14)6-3-2-4-7(11-6)12-8(13)5-10/h2-4H,5H2,1H3,(H,11,12,13).
What are the key properties of methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate?
methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate has a molecular weight of 228.63 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-chloroacetyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 75525031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).