1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride

C16H13ClO2 — CID 172775927

IUPAC1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride
SMILESC=Cc1ccccc1C(=O)C(=O)c1ccccc1.Cl
InChIInChI=1S/C16H12O2.ClH/c1-2-12-8-6-7-11-14(12)16(18)15(17)13-9-4-3-5-10-13;/h2-11H,1H2;1H
InChIKeyNOYWYSIYVCOOKK-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.82
Rot. Bonds4

About 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride

1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride (PubChem CID 172775927) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride.

Molecular Properties

Compound Name1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride
PubChem CID172775927
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride
SMILESC=Cc1ccccc1C(=O)C(=O)c1ccccc1.Cl
InChIInChI=1S/C16H12O2.ClH/c1-2-12-8-6-7-11-14(12)16(18)15(17)13-9-4-3-5-10-13;/h2-11H,1H2;1H
InChIKeyNOYWYSIYVCOOKK-UHFFFAOYSA-N
XLogP3.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;2-ethenylbenzoic acid
CID 158841861
2-ethenylbenzoic acid;europium
CID 174925184
(Z)-2,3-bis(2-ethenylphenyl)but-2-enedioic acid
CID 21425657
calcium;2-ethenylbenzoic acid;hydride
CID 174462542
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1-[2-(2-methylprop-1-enyl)phenyl]-2-phenylethane-1,2-dione
CID 102031724
1-phenyl-2-[2-(2-phenylethenyl)phenyl]ethane-1,2-dione
CID 141311966
2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
CID 174866821
tris(2-ethenylbenzoate);iron(3+)
CID 18680456
CID 173313975
CID 173313975
sodium 2-ethenylbenzoate
CID 23721872
1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
CID 175101646

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
The IUPAC name of 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride (CID 172775927) is 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride.
What is the SMILES notation for 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
The canonical SMILES for 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride is C=Cc1ccccc1C(=O)C(=O)c1ccccc1.Cl.
What is the InChIKey of 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
The InChIKey is NOYWYSIYVCOOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2.ClH/c1-2-12-8-6-7-11-14(12)16(18)15(17)13-9-4-3-5-10-13;/h2-11H,1H2;1H.
What are the key properties of 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride is sourced from PubChem (CID 172775927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).