2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H17N3O6 — CID 169406940

IUPAC2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESN#CCCCCOc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C18H17N3O6/c19-7-2-1-3-8-27-11-6-4-5-10(9-11)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h4-6,9H,1-3,8H2,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyNEIUUCHHLKABRZ-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.09
Rot. Bonds8

About 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406940) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406940
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESN#CCCCCOc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C18H17N3O6/c19-7-2-1-3-8-27-11-6-4-5-10(9-11)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h4-6,9H,1-3,8H2,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyNEIUUCHHLKABRZ-UHFFFAOYSA-N
XLogP2.09
TPSA166.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406940) is 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is N#CCCCCOc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1.
What is the InChIKey of 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NEIUUCHHLKABRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c19-7-2-1-3-8-27-11-6-4-5-10(9-11)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h4-6,9H,1-3,8H2,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 371.35 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).