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

C10H12ClN3O2 — CID 177042843

IUPACmethyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ccnc1/N=C/N(C)C
InChIInChI=1S/C10H12ClN3O2/c1-14(2)6-13-9-8(10(15)16-3)7(11)4-5-12-9/h4-6H,1-3H3/b13-6+
InChIKeyGALQQLOKGHVLDB-AWNIVKPZSA-N
MW241.68 g/mol
LogP1.74
Rot. Bonds3

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

methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate (PubChem CID 177042843) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate
PubChem CID177042843
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Namemethyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ccnc1/N=C/N(C)C
InChIInChI=1S/C10H12ClN3O2/c1-14(2)6-13-9-8(10(15)16-3)7(11)4-5-12-9/h4-6H,1-3H3/b13-6+
InChIKeyGALQQLOKGHVLDB-AWNIVKPZSA-N
XLogP1.74
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-4-chloropyridine-3-carboxylate
CID 87513187
methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
CID 118225142
methyl 2-(dimethylaminomethylideneamino)-3,4,5,6-tetramethylbenzoate
CID 18738662
methyl 4-chloro-2-(furan-2-yl)pyridine-3-carboxylate
CID 102416721
N,N-dimethyl-N'-(2-oxo-1,3-dihydroimidazo[4,5-c]pyridin-4-yl)methanimidamide
CID 178176991
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961
methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate
CID 69372875
methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate
CID 154644979
methyl 4,6-dichloro-2-[(hydroxyamino)methylideneamino]pyridine-3-carboxylate
CID 102484511
methyl 2,4-dimethylpyridine-3-carboxylate;hydrochloride
CID 167762348
methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate
CID 87532805
methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate
CID 90820142

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
The IUPAC name of methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate (CID 177042843) is methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate is COC(=O)c1c(Cl)ccnc1/N=C/N(C)C.
What is the InChIKey of methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
The InChIKey is GALQQLOKGHVLDB-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-14(2)6-13-9-8(10(15)16-3)7(11)4-5-12-9/h4-6H,1-3H3/b13-6+.
What are the key properties of methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate?
methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate has a molecular weight of 241.68 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate is sourced from PubChem (CID 177042843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).