5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one

C16H12O3 — CID 11242192

IUPAC5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(-c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C16H12O3/c17-14-5-2-12-7-10(1-4-13(12)14)11-3-6-15-16(8-11)19-9-18-15/h1,3-4,6-8H,2,5,9H2
InChIKeyYFIQPGIEGOOHAJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.21
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one

5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one (PubChem CID 11242192) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
PubChem CID11242192
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(-c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C16H12O3/c17-14-5-2-12-7-10(1-4-13(12)14)11-3-6-15-16(8-11)19-9-18-15/h1,3-4,6-8H,2,5,9H2
InChIKeyYFIQPGIEGOOHAJ-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxyphenyl)-2,3-dihydroinden-1-one
CID 11149112
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
5-pyridin-3-yl-2,3-dihydroinden-1-one
CID 18407230
5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one
CID 68869011
5-[3-[1-(dimethylamino)ethyl]phenyl]-2,3-dihydroinden-1-one
CID 50966477
5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydroinden-1-one
CID 164560651
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one
CID 59541914
ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 69264177
8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one
CID 101002428
5-bromo-2,3-dihydroinden-1-one
CID 161015201

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one (CID 11242192) is 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one is O=C1CCc2cc(-c3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one?
The InChIKey is YFIQPGIEGOOHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c17-14-5-2-12-7-10(1-4-13(12)14)11-3-6-15-16(8-11)19-9-18-15/h1,3-4,6-8H,2,5,9H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one?
5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one has a molecular weight of 252.27 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 11242192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).