(3-acetylphenyl) carbonochloridate

C9H7ClO3 — CID 13097700

IUPAC(3-acetylphenyl) carbonochloridate
SMILESCC(=O)c1cccc(OC(=O)Cl)c1
InChIInChI=1S/C9H7ClO3/c1-6(11)7-3-2-4-8(5-7)13-9(10)12/h2-5H,1H3
InChIKeyDXCMPQOMRUVQJT-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.63
Rot. Bonds2

About (3-acetylphenyl) carbonochloridate

(3-acetylphenyl) carbonochloridate (PubChem CID 13097700) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is (3-acetylphenyl) carbonochloridate.

Molecular Properties

Compound Name(3-acetylphenyl) carbonochloridate
PubChem CID13097700
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name(3-acetylphenyl) carbonochloridate
SMILESCC(=O)c1cccc(OC(=O)Cl)c1
InChIInChI=1S/C9H7ClO3/c1-6(11)7-3-2-4-8(5-7)13-9(10)12/h2-5H,1H3
InChIKeyDXCMPQOMRUVQJT-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-acetylphenyl) carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) (2S)-2-aminopropanoate
CID 121364925
(3-iodophenyl) carbonochloridate
CID 24749160
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid
CID 141002958
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
(3-acetylphenyl) 4-methoxybutanoate
CID 86997678
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) carbonochloridate?
The IUPAC name of (3-acetylphenyl) carbonochloridate (CID 13097700) is (3-acetylphenyl) carbonochloridate.
What is the SMILES notation for (3-acetylphenyl) carbonochloridate?
The canonical SMILES for (3-acetylphenyl) carbonochloridate is CC(=O)c1cccc(OC(=O)Cl)c1.
What is the InChIKey of (3-acetylphenyl) carbonochloridate?
The InChIKey is DXCMPQOMRUVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-6(11)7-3-2-4-8(5-7)13-9(10)12/h2-5H,1H3.
What are the key properties of (3-acetylphenyl) carbonochloridate?
(3-acetylphenyl) carbonochloridate has a molecular weight of 198.60 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) carbonochloridate is sourced from PubChem (CID 13097700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).