(2-chloro-1,3-dioxoinden-2-yl) acetate

C11H7ClO4 — CID 12675777

IUPAC(2-chloro-1,3-dioxoinden-2-yl) acetate
SMILESCC(=O)OC1(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7ClO4/c1-6(13)16-11(12)9(14)7-4-2-3-5-8(7)10(11)15/h2-5H,1H3
InChIKeyOZUBWZOZDYFHKM-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.56
Rot. Bonds1

About (2-chloro-1,3-dioxoinden-2-yl) acetate

(2-chloro-1,3-dioxoinden-2-yl) acetate (PubChem CID 12675777) has the molecular formula C11H7ClO4 and a molecular weight of 238.63 g/mol. Its IUPAC name is (2-chloro-1,3-dioxoinden-2-yl) acetate.

Molecular Properties

Compound Name(2-chloro-1,3-dioxoinden-2-yl) acetate
PubChem CID12675777
Molecular FormulaC11H7ClO4
Molecular Weight238.63 g/mol
Exact Mass238.00
IUPAC Name(2-chloro-1,3-dioxoinden-2-yl) acetate
SMILESCC(=O)OC1(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7ClO4/c1-6(13)16-11(12)9(14)7-4-2-3-5-8(7)10(11)15/h2-5H,1H3
InChIKeyOZUBWZOZDYFHKM-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate
CID 15258350
biphenylene;propan-2-one
CID 174440223
[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
CID 71476532
[1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate
CID 141356079
[2-(3-nitrophenyl)-1,3-dioxoinden-2-yl] acetate
CID 141356088
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate
CID 95240377
methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
CID 67378088
propan-2-yl 9-acetyloxyfluorene-9-carboxylate
CID 21241009
[1,3-bis(sulfanylidene)isoindol-2-yl] acetate
CID 129117659
(1-phenylcyclopropyl) acetate
CID 121216912
(2-methyl-1-oxobenzo[e][1]benzofuran-2-yl) acetate
CID 102165607

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-dioxoinden-2-yl) acetate?
The IUPAC name of (2-chloro-1,3-dioxoinden-2-yl) acetate (CID 12675777) is (2-chloro-1,3-dioxoinden-2-yl) acetate.
What is the SMILES notation for (2-chloro-1,3-dioxoinden-2-yl) acetate?
The canonical SMILES for (2-chloro-1,3-dioxoinden-2-yl) acetate is CC(=O)OC1(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-chloro-1,3-dioxoinden-2-yl) acetate?
The InChIKey is OZUBWZOZDYFHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO4/c1-6(13)16-11(12)9(14)7-4-2-3-5-8(7)10(11)15/h2-5H,1H3.
What are the key properties of (2-chloro-1,3-dioxoinden-2-yl) acetate?
(2-chloro-1,3-dioxoinden-2-yl) acetate has a molecular weight of 238.63 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-dioxoinden-2-yl) acetate is sourced from PubChem (CID 12675777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).