[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid

C15H13BN4O3 — CID 169394273

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid
SMILESCCc1cc(B(O)O)ccc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C15H13BN4O3/c1-2-8-5-9(16(22)23)3-4-10(8)13-11(6-17)14(19)20-15(21)12(13)7-18/h3-5,22-23H,2H2,1H3,(H3,19,20,21)
InChIKeyOYTJXYVOUULSMH-UHFFFAOYSA-N
MW308.11 g/mol
LogP-0.39
Rot. Bonds3

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

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid (PubChem CID 169394273) has the molecular formula C15H13BN4O3 and a molecular weight of 308.11 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid
PubChem CID169394273
Molecular FormulaC15H13BN4O3
Molecular Weight308.11 g/mol
Exact Mass308.11
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid
SMILESCCc1cc(B(O)O)ccc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C15H13BN4O3/c1-2-8-5-9(16(22)23)3-4-10(8)13-11(6-17)14(19)20-15(21)12(13)7-18/h3-5,22-23H,2H2,1H3,(H3,19,20,21)
InChIKeyOYTJXYVOUULSMH-UHFFFAOYSA-N
XLogP-0.39
TPSA146.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.11
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-(diethylamino)-2-hydroxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393025
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid
CID 169397262
2-amino-4-(4-chloro-2-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393282
2-amino-4-(2-chloro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393277
2-amino-4-(4-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394250
2-amino-4-(2-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393002
2-amino-4-(4-chloro-2-hydroxy-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395296
2-amino-4-(2-hydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169392987
2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395815
2-amino-4-(2-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393298
2-amino-6-oxo-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169393205
2-amino-4-(2-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393004

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid (CID 169394273) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid is CCc1cc(B(O)O)ccc1-c1c(C#N)c(N)[nH]c(=O)c1C#N.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid?
The InChIKey is OYTJXYVOUULSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN4O3/c1-2-8-5-9(16(22)23)3-4-10(8)13-11(6-17)14(19)20-15(21)12(13)7-18/h3-5,22-23H,2H2,1H3,(H3,19,20,21).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid has a molecular weight of 308.11 g/mol, XLogP of -0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid is sourced from PubChem (CID 169394273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).