6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid

C12H12N2O4 — CID 170471610

IUPAC6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)CC#Cc1cc(C(=O)O)cnc1N
InChIInChI=1S/C12H12N2O4/c1-2-18-10(15)5-3-4-8-6-9(12(16)17)7-14-11(8)13/h6-7H,2,5H2,1H3,(H2,13,14)(H,16,17)
InChIKeyRTHXRRIOFYYKNA-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.67
Rot. Bonds3

About 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid

6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid (PubChem CID 170471610) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
PubChem CID170471610
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)CC#Cc1cc(C(=O)O)cnc1N
InChIInChI=1S/C12H12N2O4/c1-2-18-10(15)5-3-4-8-6-9(12(16)17)7-14-11(8)13/h6-7H,2,5H2,1H3,(H2,13,14)(H,16,17)
InChIKeyRTHXRRIOFYYKNA-UHFFFAOYSA-N
XLogP0.67
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
6-amino-5-ethoxycarbonylpyridine-3-carboxylic acid
CID 170903103
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170471854
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid (CID 170471610) is 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid is CCOC(=O)CC#Cc1cc(C(=O)O)cnc1N.
What is the InChIKey of 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The InChIKey is RTHXRRIOFYYKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-18-10(15)5-3-4-8-6-9(12(16)17)7-14-11(8)13/h6-7H,2,5H2,1H3,(H2,13,14)(H,16,17).
What are the key properties of 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170471610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).