2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione

C17H12O4 — CID 171384168

IUPAC2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12O4/c18-16-11-3-1-2-4-12(11)17(19)13(16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8,13H,7,9H2
InChIKeyPJHDXMAPSIFVRO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.65
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione

2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione (PubChem CID 171384168) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
PubChem CID171384168
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12O4/c18-16-11-3-1-2-4-12(11)17(19)13(16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8,13H,7,9H2
InChIKeyPJHDXMAPSIFVRO-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.65
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
CID 11415767
2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
CID 7309637
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
CID 46086954
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 163061306

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione (CID 171384168) is 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione is O=C1c2ccccc2C(=O)C1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione?
The InChIKey is PJHDXMAPSIFVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-16-11-3-1-2-4-12(11)17(19)13(16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8,13H,7,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione?
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione has a molecular weight of 280.28 g/mol, XLogP of 2.65, 2 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-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 171384168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).