ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate

C16H15N3O2 — CID 174367270

IUPACethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1-c1c(C)ccc(C#N)c1N
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)13-9-19-7-6-12(13)14-10(2)4-5-11(8-17)15(14)18/h4-7,9H,3,18H2,1-2H3
InChIKeyKRGZLYBWRNBCPG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.69
Rot. Bonds3

About ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate

ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate (PubChem CID 174367270) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate
PubChem CID174367270
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Nameethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1-c1c(C)ccc(C#N)c1N
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)13-9-19-7-6-12(13)14-10(2)4-5-11(8-17)15(14)18/h4-7,9H,3,18H2,1-2H3
InChIKeyKRGZLYBWRNBCPG-UHFFFAOYSA-N
XLogP2.69
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate
CID 168984636
ethyl 5-amino-4-cyanopyridine-3-carboxylate
CID 131116989
ethyl 4-(hydroxymethyl)pyridine-3-carboxylate
CID 112757154
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 1-amino-2,7-naphthyridine-4-carboxylate
CID 73425222
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate (CID 174367270) is ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate is CCOC(=O)c1cnccc1-c1c(C)ccc(C#N)c1N.
What is the InChIKey of ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate?
The InChIKey is KRGZLYBWRNBCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-21-16(20)13-9-19-7-6-12(13)14-10(2)4-5-11(8-17)15(14)18/h4-7,9H,3,18H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate?
ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 174367270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).