methyl 4-amino-2-cyanopyridine-3-carboxylate

C8H7N3O2 — CID 130935671

IUPACmethyl 4-amino-2-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(N)ccnc1C#N
InChIInChI=1S/C8H7N3O2/c1-13-8(12)7-5(10)2-3-11-6(7)4-9/h2-3H,1H3,(H2,10,11)
InChIKeyJXBLHVNXBIZJHD-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.32
Rot. Bonds1

About methyl 4-amino-2-cyanopyridine-3-carboxylate

methyl 4-amino-2-cyanopyridine-3-carboxylate (PubChem CID 130935671) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 4-amino-2-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-cyanopyridine-3-carboxylate
PubChem CID130935671
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namemethyl 4-amino-2-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(N)ccnc1C#N
InChIInChI=1S/C8H7N3O2/c1-13-8(12)7-5(10)2-3-11-6(7)4-9/h2-3H,1H3,(H2,10,11)
InChIKeyJXBLHVNXBIZJHD-UHFFFAOYSA-N
XLogP0.32
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-cyanopyridine-3-carboxylate
CID 130777636
methyl 2-cyano-3-sulfanylpyridine-4-carboxylate
CID 131118162
methyl 2-cyano-3-methylpyridine-4-carboxylate
CID 59565228
methyl 4-amino-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130103675
methyl 3-bromo-2-cyanopyridine-4-carboxylate
CID 131187881
methyl 4-amino-2-(trifluoromethyl)pyridine-3-carboxylate
CID 59553883
methyl 2-(3-amino-2-cyano-4-pyridinyl)acetate
CID 130777634
methyl 2-chloro-4-cyanopyridine-3-carboxylate
CID 58317566
methyl 4-amino-1-(3-cyanopyrazin-2-yl)pyrazole-3-carboxylate
CID 107346238
methyl 2-amino-4-methoxypyridine-3-carboxylate
CID 131557944
ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate
CID 130775364
methyl 3-amino-5-chloro-6-cyanopyridine-2-carboxylate
CID 105465498

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-cyanopyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-2-cyanopyridine-3-carboxylate (CID 130935671) is methyl 4-amino-2-cyanopyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-cyanopyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-cyanopyridine-3-carboxylate is COC(=O)c1c(N)ccnc1C#N.
What is the InChIKey of methyl 4-amino-2-cyanopyridine-3-carboxylate?
The InChIKey is JXBLHVNXBIZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-13-8(12)7-5(10)2-3-11-6(7)4-9/h2-3H,1H3,(H2,10,11).
What are the key properties of methyl 4-amino-2-cyanopyridine-3-carboxylate?
methyl 4-amino-2-cyanopyridine-3-carboxylate has a molecular weight of 177.16 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-cyanopyridine-3-carboxylate is sourced from PubChem (CID 130935671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).