3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride

C14H14ClNO4 — CID 54712377

IUPAC3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride
SMILESCc1cc(O)c(C(=O)Cc2cccc(N)c2)c(=O)o1.Cl
InChIInChI=1S/C14H13NO4.ClH/c1-8-5-11(16)13(14(18)19-8)12(17)7-9-3-2-4-10(15)6-9;/h2-6,16H,7,15H2,1H3;1H
InChIKeyJGUKJRNBYWPBON-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.08
Rot. Bonds3

About 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride

3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride (PubChem CID 54712377) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride
PubChem CID54712377
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride
SMILESCc1cc(O)c(C(=O)Cc2cccc(N)c2)c(=O)o1.Cl
InChIInChI=1S/C14H13NO4.ClH/c1-8-5-11(16)13(14(18)19-8)12(17)7-9-3-2-4-10(15)6-9;/h2-6,16H,7,15H2,1H3;1H
InChIKeyJGUKJRNBYWPBON-UHFFFAOYSA-N
XLogP2.08
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride?
The IUPAC name of 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride (CID 54712377) is 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride?
The canonical SMILES for 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride is Cc1cc(O)c(C(=O)Cc2cccc(N)c2)c(=O)o1.Cl.
What is the InChIKey of 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride?
The InChIKey is JGUKJRNBYWPBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4.ClH/c1-8-5-11(16)13(14(18)19-8)12(17)7-9-3-2-4-10(15)6-9;/h2-6,16H,7,15H2,1H3;1H.
What are the key properties of 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride?
3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride has a molecular weight of 295.72 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride is sourced from PubChem (CID 54712377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).