3-ethylanthracene-1,2-dione

C16H12O2 — CID 19425075

IUPAC3-ethylanthracene-1,2-dione
SMILESCCC1=Cc2cc3ccccc3cc2C(=O)C1=O
InChIInChI=1S/C16H12O2/c1-2-10-7-13-8-11-5-3-4-6-12(11)9-14(13)16(18)15(10)17/h3-9H,2H2,1H3
InChIKeyUOHHCJJIBWEPHS-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.40
Rot. Bonds1

About 3-ethylanthracene-1,2-dione

3-ethylanthracene-1,2-dione (PubChem CID 19425075) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-ethylanthracene-1,2-dione.

Molecular Properties

Compound Name3-ethylanthracene-1,2-dione
PubChem CID19425075
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name3-ethylanthracene-1,2-dione
SMILESCCC1=Cc2cc3ccccc3cc2C(=O)C1=O
InChIInChI=1S/C16H12O2/c1-2-10-7-13-8-11-5-3-4-6-12(11)9-14(13)16(18)15(10)17/h3-9H,2H2,1H3
InChIKeyUOHHCJJIBWEPHS-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Menadione
CID 4055
Phylloquinone
CID 5284607
Anthraquinone
CID 6780
Vitamin K
CID 5280483
Menatetrenone
CID 5282367
9,10-Phenanthrenedione
CID 6763
Anthrone
CID 7018
Tonalide
CID 89440
Benzanthrone
CID 6697
1-Naphthaldehyde
CID 6195
2-Acetylnaphthalene
CID 7122
Acenaphthenequinone
CID 6724

Frequently Asked Questions

What is the IUPAC name of 3-ethylanthracene-1,2-dione?
The IUPAC name of 3-ethylanthracene-1,2-dione (CID 19425075) is 3-ethylanthracene-1,2-dione.
What is the SMILES notation for 3-ethylanthracene-1,2-dione?
The canonical SMILES for 3-ethylanthracene-1,2-dione is CCC1=Cc2cc3ccccc3cc2C(=O)C1=O.
What is the InChIKey of 3-ethylanthracene-1,2-dione?
The InChIKey is UOHHCJJIBWEPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c1-2-10-7-13-8-11-5-3-4-6-12(11)9-14(13)16(18)15(10)17/h3-9H,2H2,1H3.
What are the key properties of 3-ethylanthracene-1,2-dione?
3-ethylanthracene-1,2-dione has a molecular weight of 236.27 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylanthracene-1,2-dione is sourced from PubChem (CID 19425075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).