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

C16H13N3O7 — CID 169406608

IUPAC2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(OCC#N)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C16H13N3O7/c1-25-7-2-3-9(26-5-4-17)8(6-7)10-11(15(21)22)13(18)19-14(20)12(10)16(23)24/h2-3,6H,5H2,1H3,(H,21,22)(H,23,24)(H3,18,19,20)
InChIKeyIYBJKRUEPFTEEB-UHFFFAOYSA-N
MW359.29 g/mol
LogP0.93
Rot. Bonds6

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

2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406608) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406608
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(OCC#N)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C16H13N3O7/c1-25-7-2-3-9(26-5-4-17)8(6-7)10-11(15(21)22)13(18)19-14(20)12(10)16(23)24/h2-3,6H,5H2,1H3,(H,21,22)(H,23,24)(H3,18,19,20)
InChIKeyIYBJKRUEPFTEEB-UHFFFAOYSA-N
XLogP0.93
TPSA175.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405776
2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407048
2-amino-4-[5-chloro-2-[(3-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406359
2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394443
2-amino-4-(5-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405782
2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406948
2-amino-4-(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406484
2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406364
2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405517
2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407730
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406608) is 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1ccc(OCC#N)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1.
What is the InChIKey of 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is IYBJKRUEPFTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-25-7-2-3-9(26-5-4-17)8(6-7)10-11(15(21)22)13(18)19-14(20)12(10)16(23)24/h2-3,6H,5H2,1H3,(H,21,22)(H,23,24)(H3,18,19,20).
What are the key properties of 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 359.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).