[4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride

C14H14ClNO4 — CID 110176159

IUPAC[4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1
InChIInChI=1S/C14H13NO4.ClH/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19;/h1-4,6-7,16,18-19H,5,15H2;1H
InChIKeyYJBKXCKNGCSMII-UHFFFAOYSA-N
MW295.72 g/mol
LogP-1.89
Rot. Bonds3

About [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride

[4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride (PubChem CID 110176159) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride.

Molecular Properties

Compound Name[4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride
PubChem CID110176159
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name[4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1
InChIInChI=1S/C14H13NO4.ClH/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19;/h1-4,6-7,16,18-19H,5,15H2;1H
InChIKeyYJBKXCKNGCSMII-UHFFFAOYSA-N
XLogP-1.89
TPSA105.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride?
The IUPAC name of [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride (CID 110176159) is [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride.
What is the SMILES notation for [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride?
The canonical SMILES for [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride is [Cl-].[NH3+]c1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1.
What is the InChIKey of [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride?
The InChIKey is YJBKXCKNGCSMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4.ClH/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19;/h1-4,6-7,16,18-19H,5,15H2;1H.
What are the key properties of [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride?
[4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride has a molecular weight of 295.72 g/mol, XLogP of -1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]phenyl]azanium chloride is sourced from PubChem (CID 110176159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).