4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione

C20H14O4 — CID 158641233

IUPAC4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione
SMILESO=C1C=CC(=O)C2C=CC=CC12.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H8O2.C10H6O2/c2*11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-8H;1-6H
InChIKeyIAKIBTGNRQTZEL-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.67
Rot. Bonds

About 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione

4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione (PubChem CID 158641233) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione.

Molecular Properties

Compound Name4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione
PubChem CID158641233
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione
SMILESO=C1C=CC(=O)C2C=CC=CC12.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H8O2.C10H6O2/c2*11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-8H;1-6H
InChIKeyIAKIBTGNRQTZEL-UHFFFAOYSA-N
XLogP2.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.67
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

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CID 18935707
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hydrazine;naphthalene-1,4-dione
CID 67783218
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CID 54088717
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CID 21225906
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CID 163817542
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CID 70478975
naphthalene-1,4-dione;thiopyrylium
CID 87727819
4-sulfonylnaphthalen-1-one
CID 86122643
(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione
CID 139147480

Frequently Asked Questions

What is the IUPAC name of 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione?
The IUPAC name of 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione (CID 158641233) is 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione.
What is the SMILES notation for 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione?
The canonical SMILES for 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione is O=C1C=CC(=O)C2C=CC=CC12.O=C1C=CC(=O)c2ccccc21.
What is the InChIKey of 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione?
The InChIKey is IAKIBTGNRQTZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C10H6O2/c2*11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-8H;1-6H.
What are the key properties of 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione?
4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione has a molecular weight of 318.33 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione is sourced from PubChem (CID 158641233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).