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

C8H7N3O2 — CID 130777636

IUPACmethyl 2-amino-4-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1N
InChIInChI=1S/C8H7N3O2/c1-13-8(12)6-5(4-9)2-3-11-7(6)10/h2-3H,1H3,(H2,10,11)
InChIKeyRJLAAZITAVKFDK-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.32
Rot. Bonds1

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

methyl 2-amino-4-cyanopyridine-3-carboxylate (PubChem CID 130777636) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 2-amino-4-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-cyanopyridine-3-carboxylate
PubChem CID130777636
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namemethyl 2-amino-4-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1N
InChIInChI=1S/C8H7N3O2/c1-13-8(12)6-5(4-9)2-3-11-7(6)10/h2-3H,1H3,(H2,10,11)
InChIKeyRJLAAZITAVKFDK-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

tert-butyl 2-amino-4-cyanopyridine-3-carboxylate
CID 57364515
methyl 2-chloro-4-cyanopyridine-3-carboxylate
CID 58317566
methyl 2-amino-4-methoxypyridine-3-carboxylate
CID 131557944
methyl 4-amino-2-cyanopyridine-3-carboxylate
CID 130935671
methyl 4-cyano-3-prop-1-en-2-ylpyridine-2-carboxylate
CID 164587270
2-amino-3-methoxypyridine-4-carbonitrile
CID 119008988
methyl 2-amino-3-carbamoylpyridine-4-carboxylate
CID 174835549
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
methyl 2-amino-6-bromo-3-cyanobenzoate
CID 171023287
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
2-amino-3-methylpyridine-4-carbonitrile
CID 119015865
methyl 2-bromo-6-cyanobenzoate
CID 91882284

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-cyanopyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-4-cyanopyridine-3-carboxylate (CID 130777636) is methyl 2-amino-4-cyanopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-cyanopyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-cyanopyridine-3-carboxylate is COC(=O)c1c(C#N)ccnc1N.
What is the InChIKey of methyl 2-amino-4-cyanopyridine-3-carboxylate?
The InChIKey is RJLAAZITAVKFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-13-8(12)6-5(4-9)2-3-11-7(6)10/h2-3H,1H3,(H2,10,11).
What are the key properties of methyl 2-amino-4-cyanopyridine-3-carboxylate?
methyl 2-amino-4-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 2-amino-4-cyanopyridine-3-carboxylate is sourced from PubChem (CID 130777636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).