[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide

C13H9BF3N2O5- — CID 169405264

IUPAC[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc([B-](F)(F)F)cc2)c1C(=O)O
InChIInChI=1S/C13H9BF3N2O5/c15-14(16,17)6-3-1-5(2-4-6)7-8(12(21)22)10(18)19-11(20)9(7)13(23)24/h1-4H,(H,21,22)(H,23,24)(H3,18,19,20)/q-1
InChIKeyQAJUOSXPRPWKDB-UHFFFAOYSA-N
MW341.03 g/mol
LogP1.07
Rot. Bonds4

About [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide

[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide (PubChem CID 169405264) has the molecular formula C13H9BF3N2O5- and a molecular weight of 341.03 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide
PubChem CID169405264
Molecular FormulaC13H9BF3N2O5-
Molecular Weight341.03 g/mol
Exact Mass341.06
IUPAC Name[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc([B-](F)(F)F)cc2)c1C(=O)O
InChIInChI=1S/C13H9BF3N2O5/c15-14(16,17)6-3-1-5(2-4-6)7-8(12(21)22)10(18)19-11(20)9(7)13(23)24/h1-4H,(H,21,22)(H,23,24)(H3,18,19,20)/q-1
InChIKeyQAJUOSXPRPWKDB-UHFFFAOYSA-N
XLogP1.07
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.03
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide?
The IUPAC name of [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide (CID 169405264) is [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide?
The canonical SMILES for [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc([B-](F)(F)F)cc2)c1C(=O)O.
What is the InChIKey of [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide?
The InChIKey is QAJUOSXPRPWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BF3N2O5/c15-14(16,17)6-3-1-5(2-4-6)7-8(12(21)22)10(18)19-11(20)9(7)13(23)24/h1-4H,(H,21,22)(H,23,24)(H3,18,19,20)/q-1.
What are the key properties of [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide?
[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide has a molecular weight of 341.03 g/mol, XLogP of 1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide is sourced from PubChem (CID 169405264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).