methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate

C8H9ClN2O2 — CID 87532805

IUPACmethyl 2-chloro-4-(methylamino)pyridine-3-carboxylate
SMILESCNc1ccnc(Cl)c1C(=O)OC
InChIInChI=1S/C8H9ClN2O2/c1-10-5-3-4-11-7(9)6(5)8(12)13-2/h3-4H,1-2H3,(H,10,11)
InChIKeyNRBMMBCZMIYOCC-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate

methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate (PubChem CID 87532805) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(methylamino)pyridine-3-carboxylate
PubChem CID87532805
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Namemethyl 2-chloro-4-(methylamino)pyridine-3-carboxylate
SMILESCNc1ccnc(Cl)c1C(=O)OC
InChIInChI=1S/C8H9ClN2O2/c1-10-5-3-4-11-7(9)6(5)8(12)13-2/h3-4H,1-2H3,(H,10,11)
InChIKeyNRBMMBCZMIYOCC-UHFFFAOYSA-N
XLogP1.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.56
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 2-chloro-4-(methylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate (CID 87532805) is methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate is CNc1ccnc(Cl)c1C(=O)OC.
What is the InChIKey of methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate?
The InChIKey is NRBMMBCZMIYOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-10-5-3-4-11-7(9)6(5)8(12)13-2/h3-4H,1-2H3,(H,10,11).
What are the key properties of methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate?
methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate has a molecular weight of 200.62 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 87532805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).