methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate

C8H6ClN3O2 — CID 58685812

IUPACmethyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)c(C#N)c(Cl)n1
InChIInChI=1S/C8H6ClN3O2/c1-14-8(13)6-2-5(11)4(3-10)7(9)12-6/h2H,1H3,(H2,11,12)
InChIKeyPXSXRGGUPBHEPT-UHFFFAOYSA-N
MW211.61 g/mol
LogP0.98
Rot. Bonds1

About methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate

methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate (PubChem CID 58685812) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate
PubChem CID58685812
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Namemethyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)c(C#N)c(Cl)n1
InChIInChI=1S/C8H6ClN3O2/c1-14-8(13)6-2-5(11)4(3-10)7(9)12-6/h2H,1H3,(H2,11,12)
InChIKeyPXSXRGGUPBHEPT-UHFFFAOYSA-N
XLogP0.98
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-chloro-6-cyanopyridine-2-carboxylate
CID 105465498
4-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-6-chloro-5-cyanopyridine-2-carboxamide
CID 87205338
methyl 6-chloro-4-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134669578
methyl 5-amino-4-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 130103660
methyl 6-chloro-4-methoxypyridine-2-carboxylate
CID 45489866
methyl 6-bromo-4-cyanopyridine-2-carboxylate
CID 131070771
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018
methyl 6-amino-2,3-dichloropyridine-4-carboxylate
CID 130951422
methyl 6-chloro-4-cyano-2,5-dimethylpyridine-3-carboxylate
CID 20703481
methyl 6-amino-4-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096930
methyl 2-amino-6-methylpyrimidine-4-carboxylate
CID 818455
methyl 4-amino-6-(difluoromethyl)-5-methylpyridine-2-carboxylate
CID 130106624

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate (CID 58685812) is methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate is COC(=O)c1cc(N)c(C#N)c(Cl)n1.
What is the InChIKey of methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate?
The InChIKey is PXSXRGGUPBHEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c1-14-8(13)6-2-5(11)4(3-10)7(9)12-6/h2H,1H3,(H2,11,12).
What are the key properties of methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate?
methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate has a molecular weight of 211.61 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate is sourced from PubChem (CID 58685812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).