2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione

C12H10O4 — CID 121015997

IUPAC2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10O4/c13-8-2-3-9(14)12(8)7-1-4-10-11(5-7)16-6-15-10/h1,4-5,12H,2-3,6H2
InChIKeyJJJJNVALSVLODQ-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.43
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione

2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione (PubChem CID 121015997) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
PubChem CID121015997
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10O4/c13-8-2-3-9(14)12(8)7-1-4-10-11(5-7)16-6-15-10/h1,4-5,12H,2-3,6H2
InChIKeyJJJJNVALSVLODQ-UHFFFAOYSA-N
XLogP1.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
4-amino-5-(1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79962095
2-amino-4-(1,3-benzodioxol-5-yl)-1,4-dihydroimidazol-5-one
CID 82996970
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one
CID 58196036
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
CID 18961179
(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 749249
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 92846250
[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
CID 15054400

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione (CID 121015997) is 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione is O=C1CCC(=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione?
The InChIKey is JJJJNVALSVLODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-8-2-3-9(14)12(8)7-1-4-10-11(5-7)16-6-15-10/h1,4-5,12H,2-3,6H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione?
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione has a molecular weight of 218.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione is sourced from PubChem (CID 121015997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).