2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione

C13H10O4 — CID 12624473

IUPAC2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione
SMILESO=C1C=C(C2OCCO2)C(=O)c2ccccc21
InChIInChI=1S/C13H10O4/c14-11-7-10(13-16-5-6-17-13)12(15)9-4-2-1-3-8(9)11/h1-4,7,13H,5-6H2
InChIKeyCIOCFGIIKTZYLW-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.36
Rot. Bonds1

About 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione

2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione (PubChem CID 12624473) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione
PubChem CID12624473
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione
SMILESO=C1C=C(C2OCCO2)C(=O)c2ccccc21
InChIInChI=1S/C13H10O4/c14-11-7-10(13-16-5-6-17-13)12(15)9-4-2-1-3-8(9)11/h1-4,7,13H,5-6H2
InChIKeyCIOCFGIIKTZYLW-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-cyclododecylnaphthalene-1,4-dione
CID 142748981
anthracene-9,10-dione;hydrofluoride
CID 172728823
2-methylnaphthalene-1,4-dione
CID 102070817
2-chloronaphthalene-1,4-dione
CID 12503870
4-[(3R)-oxan-3-yl]naphthalene-1,2-dione
CID 125479427
2-cyclopropyloxynaphthalene-1,4-dione
CID 139943522
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
2-cycloheptyloxynaphthalene-1,4-dione
CID 177248669
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
CID 67824005
CID 67824005
phenanthrene-9,10-dione
CID 6763

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione (CID 12624473) is 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione is O=C1C=C(C2OCCO2)C(=O)c2ccccc21.
What is the InChIKey of 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione?
The InChIKey is CIOCFGIIKTZYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c14-11-7-10(13-16-5-6-17-13)12(15)9-4-2-1-3-8(9)11/h1-4,7,13H,5-6H2.
What are the key properties of 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione?
2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione has a molecular weight of 230.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione is sourced from PubChem (CID 12624473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).