anthracene-9,10-dione;2-methylanthracene

C29H20O2 — CID 159482173

IUPACanthracene-9,10-dione;2-methylanthracene
SMILESCc1ccc2cc3ccccc3cc2c1.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C15H12.C14H8O2/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-10H,1H3;1-8H
InChIKeyLXDDGYYPIVLPQB-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.76
Rot. Bonds

About anthracene-9,10-dione;2-methylanthracene

anthracene-9,10-dione;2-methylanthracene (PubChem CID 159482173) has the molecular formula C29H20O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is anthracene-9,10-dione;2-methylanthracene.

Molecular Properties

Compound Nameanthracene-9,10-dione;2-methylanthracene
PubChem CID159482173
Molecular FormulaC29H20O2
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Nameanthracene-9,10-dione;2-methylanthracene
SMILESCc1ccc2cc3ccccc3cc2c1.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C15H12.C14H8O2/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-10H,1H3;1-8H
InChIKeyLXDDGYYPIVLPQB-UHFFFAOYSA-N
XLogP6.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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butane;2-methylanthracene
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2-methylnaphthalene chloride
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CID 159438891
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CID 91293848

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;2-methylanthracene?
The IUPAC name of anthracene-9,10-dione;2-methylanthracene (CID 159482173) is anthracene-9,10-dione;2-methylanthracene.
What is the SMILES notation for anthracene-9,10-dione;2-methylanthracene?
The canonical SMILES for anthracene-9,10-dione;2-methylanthracene is Cc1ccc2cc3ccccc3cc2c1.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;2-methylanthracene?
The InChIKey is LXDDGYYPIVLPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12.C14H8O2/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-10H,1H3;1-8H.
What are the key properties of anthracene-9,10-dione;2-methylanthracene?
anthracene-9,10-dione;2-methylanthracene has a molecular weight of 400.48 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;2-methylanthracene is sourced from PubChem (CID 159482173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).