[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate

C16H11ClN4O4 — CID 169394543

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(Cl)c1OC(C)=O
InChIInChI=1S/C16H11ClN4O4/c1-7(22)25-14-11(17)3-8(4-12(14)24-2)13-9(5-18)15(20)21-16(23)10(13)6-19/h3-4H,1-2H3,(H3,20,21,23)
InChIKeyFOTZFKMMINPWPR-UHFFFAOYSA-N
MW358.74 g/mol
LogP1.95
Rot. Bonds3

About [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate (PubChem CID 169394543) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
PubChem CID169394543
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(Cl)c1OC(C)=O
InChIInChI=1S/C16H11ClN4O4/c1-7(22)25-14-11(17)3-8(4-12(14)24-2)13-9(5-18)15(20)21-16(23)10(13)6-19/h3-4H,1-2H3,(H3,20,21,23)
InChIKeyFOTZFKMMINPWPR-UHFFFAOYSA-N
XLogP1.95
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169395188
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
2-amino-4-(4-butoxy-3-chloro-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394552
2-amino-4-(3-bromo-5-chloro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394477
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
2-amino-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395097
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394165
2-amino-4-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395332
2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394089

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate (CID 169394543) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc(Cl)c1OC(C)=O.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate?
The InChIKey is FOTZFKMMINPWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c1-7(22)25-14-11(17)3-8(4-12(14)24-2)13-9(5-18)15(20)21-16(23)10(13)6-19/h3-4H,1-2H3,(H3,20,21,23).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate has a molecular weight of 358.74 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate is sourced from PubChem (CID 169394543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).