ethyl 5-amino-4-cyanopyridine-3-carboxylate

C9H9N3O2 — CID 131116989

IUPACethyl 5-amino-4-cyanopyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N)c1C#N
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)7-4-12-5-8(11)6(7)3-10/h4-5H,2,11H2,1H3
InChIKeyGTRXRYAKTOAOJB-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.71
Rot. Bonds2

About ethyl 5-amino-4-cyanopyridine-3-carboxylate

ethyl 5-amino-4-cyanopyridine-3-carboxylate (PubChem CID 131116989) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is ethyl 5-amino-4-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyanopyridine-3-carboxylate
PubChem CID131116989
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Nameethyl 5-amino-4-cyanopyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N)c1C#N
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)7-4-12-5-8(11)6(7)3-10/h4-5H,2,11H2,1H3
InChIKeyGTRXRYAKTOAOJB-UHFFFAOYSA-N
XLogP0.71
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 5-chloro-4-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674110
ethyl 4-fluoro-5-methylpyridine-3-carboxylate
CID 130953044
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 4-methoxy-5-methylpyridine-3-carboxylate
CID 133096766
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 3-chloro-2-cyanobenzoate
CID 14696600

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyanopyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyanopyridine-3-carboxylate (CID 131116989) is ethyl 5-amino-4-cyanopyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyanopyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyanopyridine-3-carboxylate is CCOC(=O)c1cncc(N)c1C#N.
What is the InChIKey of ethyl 5-amino-4-cyanopyridine-3-carboxylate?
The InChIKey is GTRXRYAKTOAOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-14-9(13)7-4-12-5-8(11)6(7)3-10/h4-5H,2,11H2,1H3.
What are the key properties of ethyl 5-amino-4-cyanopyridine-3-carboxylate?
ethyl 5-amino-4-cyanopyridine-3-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyanopyridine-3-carboxylate is sourced from PubChem (CID 131116989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).