2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid

C16H11N5O7 — CID 169394528

IUPAC2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1OCC(=O)O
InChIInChI=1S/C16H11N5O7/c1-27-11-3-7(21(25)26)2-8(14(11)28-6-12(22)23)13-9(4-17)15(19)20-16(24)10(13)5-18/h2-3H,6H2,1H3,(H,22,23)(H3,19,20,24)
InChIKeyKLOYNUCIOUWNQD-UHFFFAOYSA-N
MW385.29 g/mol
LogP0.75
Rot. Bonds6

About 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid

2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid (PubChem CID 169394528) has the molecular formula C16H11N5O7 and a molecular weight of 385.29 g/mol. Its IUPAC name is 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid
PubChem CID169394528
Molecular FormulaC16H11N5O7
Molecular Weight385.29 g/mol
Exact Mass385.07
IUPAC Name2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1OCC(=O)O
InChIInChI=1S/C16H11N5O7/c1-27-11-3-7(21(25)26)2-8(14(11)28-6-12(22)23)13-9(4-17)15(19)20-16(24)10(13)5-18/h2-3H,6H2,1H3,(H,22,23)(H3,19,20,24)
InChIKeyKLOYNUCIOUWNQD-UHFFFAOYSA-N
XLogP0.75
TPSA205.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406508
2-amino-4-(2-hydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169392987
2-amino-4-(2-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393298
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-chlorophenoxy]acetic acid
CID 169394440
2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile
CID 166518053
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-methoxybenzoic acid
CID 169394934
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 168573183
2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394466
2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid
CID 168554565
2-amino-4-(3-methoxy-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393480
methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate
CID 169395159
2-amino-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393111

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid (CID 169394528) is 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid is COc1cc([N+](=O)[O-])cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1OCC(=O)O.
What is the InChIKey of 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
The InChIKey is KLOYNUCIOUWNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O7/c1-27-11-3-7(21(25)26)2-8(14(11)28-6-12(22)23)13-9(4-17)15(19)20-16(24)10(13)5-18/h2-3H,6H2,1H3,(H,22,23)(H3,19,20,24).
What are the key properties of 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid has a molecular weight of 385.29 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 169394528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).