(2-methyl-9,10-dioxoanthracen-1-yl) acetate

C17H12O4 — CID 5146503

IUPAC(2-methyl-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1c(C)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O4/c1-9-7-8-13-14(17(9)21-10(2)18)16(20)12-6-4-3-5-11(12)15(13)19/h3-8H,1-2H3
InChIKeyVOXLRCZWUYXXLX-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.70
Rot. Bonds1

About (2-methyl-9,10-dioxoanthracen-1-yl) acetate

(2-methyl-9,10-dioxoanthracen-1-yl) acetate (PubChem CID 5146503) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2-methyl-9,10-dioxoanthracen-1-yl) acetate.

Molecular Properties

Compound Name(2-methyl-9,10-dioxoanthracen-1-yl) acetate
PubChem CID5146503
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(2-methyl-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1c(C)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O4/c1-9-7-8-13-14(17(9)21-10(2)18)16(20)12-6-4-3-5-11(12)15(13)19/h3-8H,1-2H3
InChIKeyVOXLRCZWUYXXLX-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-9,10-dioxoanthracen-1-yl) acetate?
The IUPAC name of (2-methyl-9,10-dioxoanthracen-1-yl) acetate (CID 5146503) is (2-methyl-9,10-dioxoanthracen-1-yl) acetate.
What is the SMILES notation for (2-methyl-9,10-dioxoanthracen-1-yl) acetate?
The canonical SMILES for (2-methyl-9,10-dioxoanthracen-1-yl) acetate is CC(=O)Oc1c(C)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (2-methyl-9,10-dioxoanthracen-1-yl) acetate?
The InChIKey is VOXLRCZWUYXXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-9-7-8-13-14(17(9)21-10(2)18)16(20)12-6-4-3-5-11(12)15(13)19/h3-8H,1-2H3.
What are the key properties of (2-methyl-9,10-dioxoanthracen-1-yl) acetate?
(2-methyl-9,10-dioxoanthracen-1-yl) acetate has a molecular weight of 280.28 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-9,10-dioxoanthracen-1-yl) acetate is sourced from PubChem (CID 5146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).