2,3-dioxo-3-phenylpropanoyl chloride

C9H5ClO3 — CID 87558488

IUPAC2,3-dioxo-3-phenylpropanoyl chloride
SMILESO=C(Cl)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H5ClO3/c10-9(13)8(12)7(11)6-4-2-1-3-5-6/h1-5H
InChIKeyHSVFGBZLBDREPL-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.20
Rot. Bonds3

About 2,3-dioxo-3-phenylpropanoyl chloride

2,3-dioxo-3-phenylpropanoyl chloride (PubChem CID 87558488) has the molecular formula C9H5ClO3 and a molecular weight of 196.59 g/mol. Its IUPAC name is 2,3-dioxo-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name2,3-dioxo-3-phenylpropanoyl chloride
PubChem CID87558488
Molecular FormulaC9H5ClO3
Molecular Weight196.59 g/mol
Exact Mass195.99
IUPAC Name2,3-dioxo-3-phenylpropanoyl chloride
SMILESO=C(Cl)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H5ClO3/c10-9(13)8(12)7(11)6-4-2-1-3-5-6/h1-5H
InChIKeyHSVFGBZLBDREPL-UHFFFAOYSA-N
XLogP1.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
(Z)-2,3-dichloro-1-phenylprop-2-en-1-one
CID 15354762
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
benzoyl chloride;selane
CID 174449470

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-3-phenylpropanoyl chloride?
The IUPAC name of 2,3-dioxo-3-phenylpropanoyl chloride (CID 87558488) is 2,3-dioxo-3-phenylpropanoyl chloride.
What is the SMILES notation for 2,3-dioxo-3-phenylpropanoyl chloride?
The canonical SMILES for 2,3-dioxo-3-phenylpropanoyl chloride is O=C(Cl)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dioxo-3-phenylpropanoyl chloride?
The InChIKey is HSVFGBZLBDREPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO3/c10-9(13)8(12)7(11)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2,3-dioxo-3-phenylpropanoyl chloride?
2,3-dioxo-3-phenylpropanoyl chloride has a molecular weight of 196.59 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-3-phenylpropanoyl chloride is sourced from PubChem (CID 87558488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).