2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione

C19H16O3 — CID 16741799

IUPAC2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
SMILESCC1(O)CCc2ccc3c(c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16O3/c1-19(22)9-8-11-6-7-14-16(15(11)10-19)18(21)13-5-3-2-4-12(13)17(14)20/h2-7,22H,8-10H2,1H3
InChIKeySIJURHHKUFYDRK-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.70
Rot. Bonds

About 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione

2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione (PubChem CID 16741799) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
PubChem CID16741799
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
SMILESCC1(O)CCc2ccc3c(c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16O3/c1-19(22)9-8-11-6-7-14-16(15(11)10-19)18(21)13-5-3-2-4-12(13)17(14)20/h2-7,22H,8-10H2,1H3
InChIKeySIJURHHKUFYDRK-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71814752
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CID 137647387
15,18-Dihydroxyabieta-8,11,13-trien-7-one
CID 3009631
(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 57333711
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CID 46906667

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The IUPAC name of 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione (CID 16741799) is 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione.
What is the SMILES notation for 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The canonical SMILES for 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione is CC1(O)CCc2ccc3c(c2C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The InChIKey is SIJURHHKUFYDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-19(22)9-8-11-6-7-14-16(15(11)10-19)18(21)13-5-3-2-4-12(13)17(14)20/h2-7,22H,8-10H2,1H3.
What are the key properties of 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione has a molecular weight of 292.33 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 16741799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).