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

C17H12O4 — CID 15440026

IUPAC(9,10-dioxoanthracen-2-yl)methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O4/c1-10(18)21-9-11-6-7-14-15(8-11)17(20)13-5-3-2-4-12(13)16(14)19/h2-8H,9H2,1H3
InChIKeyBRZQKAQJNNPQAA-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.53
Rot. Bonds2

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

(9,10-dioxoanthracen-2-yl)methyl acetate (PubChem CID 15440026) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (9,10-dioxoanthracen-2-yl)methyl acetate.

Molecular Properties

Compound Name(9,10-dioxoanthracen-2-yl)methyl acetate
PubChem CID15440026
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(9,10-dioxoanthracen-2-yl)methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O4/c1-10(18)21-9-11-6-7-14-15(8-11)17(20)13-5-3-2-4-12(13)16(14)19/h2-8H,9H2,1H3
InChIKeyBRZQKAQJNNPQAA-UHFFFAOYSA-N
XLogP2.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (9,10-dioxoanthracen-2-yl)methyl acetate?
The IUPAC name of (9,10-dioxoanthracen-2-yl)methyl acetate (CID 15440026) is (9,10-dioxoanthracen-2-yl)methyl acetate.
What is the SMILES notation for (9,10-dioxoanthracen-2-yl)methyl acetate?
The canonical SMILES for (9,10-dioxoanthracen-2-yl)methyl acetate is CC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (9,10-dioxoanthracen-2-yl)methyl acetate?
The InChIKey is BRZQKAQJNNPQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-10(18)21-9-11-6-7-14-15(8-11)17(20)13-5-3-2-4-12(13)16(14)19/h2-8H,9H2,1H3.
What are the key properties of (9,10-dioxoanthracen-2-yl)methyl acetate?
(9,10-dioxoanthracen-2-yl)methyl acetate has a molecular weight of 280.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-2-yl)methyl acetate is sourced from PubChem (CID 15440026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).