ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate

C10H12ClN3O2 — CID 145130777

IUPACethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate
SMILES[H]/N=C/c1c(NC)ncc(C(=O)OCC)c1Cl
InChIInChI=1S/C10H12ClN3O2/c1-3-16-10(15)7-5-14-9(13-2)6(4-12)8(7)11/h4-5,12H,3H2,1-2H3,(H,13,14)/b12-4+
InChIKeyWKKXOPJDAAYKNW-UUILKARUSA-N
MW241.68 g/mol
LogP1.95
Rot. Bonds4

About ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate

ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate (PubChem CID 145130777) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate
PubChem CID145130777
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Nameethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate
SMILES[H]/N=C/c1c(NC)ncc(C(=O)OCC)c1Cl
InChIInChI=1S/C10H12ClN3O2/c1-3-16-10(15)7-5-14-9(13-2)6(4-12)8(7)11/h4-5,12H,3H2,1-2H3,(H,13,14)/b12-4+
InChIKeyWKKXOPJDAAYKNW-UUILKARUSA-N
XLogP1.95
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-2-(methylamino)pyridine-3-carboxylate
CID 70396007
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 6-chloro-3-(methylamino)pyridazine-4-carboxylate
CID 77231539
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516
ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate
CID 145153930
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 3-amino-5-bromo-2-methanimidoylbenzoate
CID 156711204
ethyl 8-chloro-5-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 62191865
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 4-chloro-6-(dimethylamino)quinoline-3-carboxylate
CID 43617132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate (CID 145130777) is ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate is [H]/N=C/c1c(NC)ncc(C(=O)OCC)c1Cl.
What is the InChIKey of ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate?
The InChIKey is WKKXOPJDAAYKNW-UUILKARUSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-3-16-10(15)7-5-14-9(13-2)6(4-12)8(7)11/h4-5,12H,3H2,1-2H3,(H,13,14)/b12-4+.
What are the key properties of ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate?
ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate has a molecular weight of 241.68 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 145130777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).