(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride

C12H16ClNO3 — CID 166446378

IUPAC(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride
SMILESCCOC(=O)C([NH3+])CC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C12H15NO3.ClH/c1-2-16-12(15)10(13)8-11(14)9-6-4-3-5-7-9;/h3-7,10H,2,8,13H2,1H3;1H
InChIKeyYEAJYWZPNNCZAV-UHFFFAOYSA-N
MW257.72 g/mol
LogP-2.56
Rot. Bonds5

About (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride

(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride (PubChem CID 166446378) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride.

Molecular Properties

Compound Name(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride
PubChem CID166446378
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride
SMILESCCOC(=O)C([NH3+])CC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C12H15NO3.ClH/c1-2-16-12(15)10(13)8-11(14)9-6-4-3-5-7-9;/h3-7,10H,2,8,13H2,1H3;1H
InChIKeyYEAJYWZPNNCZAV-UHFFFAOYSA-N
XLogP-2.56
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride?
The IUPAC name of (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride (CID 166446378) is (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride.
What is the SMILES notation for (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride?
The canonical SMILES for (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride is CCOC(=O)C([NH3+])CC(=O)c1ccccc1.[Cl-].
What is the InChIKey of (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride?
The InChIKey is YEAJYWZPNNCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)10(13)8-11(14)9-6-4-3-5-7-9;/h3-7,10H,2,8,13H2,1H3;1H.
What are the key properties of (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride?
(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride has a molecular weight of 257.72 g/mol, XLogP of -2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride is sourced from PubChem (CID 166446378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).