anthracene;cyclohexa-2,4-dien-1-one

C20H16O — CID 174866475

IUPACanthracene;cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C6H6O/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;7-6-4-2-1-3-5-6/h1-10H;1-4H,5H2
InChIKeyVFFZKDMCGFGNIR-UHFFFAOYSA-N
MW272.35 g/mol
LogP5.06
Rot. Bonds

About anthracene;cyclohexa-2,4-dien-1-one

anthracene;cyclohexa-2,4-dien-1-one (PubChem CID 174866475) has the molecular formula C20H16O and a molecular weight of 272.35 g/mol. Its IUPAC name is anthracene;cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Nameanthracene;cyclohexa-2,4-dien-1-one
PubChem CID174866475
Molecular FormulaC20H16O
Molecular Weight272.35 g/mol
Exact Mass272.12
IUPAC Nameanthracene;cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C6H6O/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;7-6-4-2-1-3-5-6/h1-10H;1-4H,5H2
InChIKeyVFFZKDMCGFGNIR-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene;cyclohexa-2,4-dien-1-one?
The IUPAC name of anthracene;cyclohexa-2,4-dien-1-one (CID 174866475) is anthracene;cyclohexa-2,4-dien-1-one.
What is the SMILES notation for anthracene;cyclohexa-2,4-dien-1-one?
The canonical SMILES for anthracene;cyclohexa-2,4-dien-1-one is O=C1C=CC=CC1.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;cyclohexa-2,4-dien-1-one?
The InChIKey is VFFZKDMCGFGNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C6H6O/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;7-6-4-2-1-3-5-6/h1-10H;1-4H,5H2.
What are the key properties of anthracene;cyclohexa-2,4-dien-1-one?
anthracene;cyclohexa-2,4-dien-1-one has a molecular weight of 272.35 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 174866475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).