pyrene-4,9-diol

C16H10O2 — CID 15270756

IUPACpyrene-4,9-diol
SMILESOc1cc2cccc3c(O)cc4cccc1c4c23
InChIInChI=1S/C16H10O2/c17-13-8-10-4-2-6-12-14(18)7-9-3-1-5-11(13)15(9)16(10)12/h1-8,17-18H
InChIKeyBOTFRWUOZSSLJR-UHFFFAOYSA-N
MW234.25 g/mol
LogP4.00
Rot. Bonds

About pyrene-4,9-diol

pyrene-4,9-diol (PubChem CID 15270756) has the molecular formula C16H10O2 and a molecular weight of 234.25 g/mol. Its IUPAC name is pyrene-4,9-diol.

Molecular Properties

Compound Namepyrene-4,9-diol
PubChem CID15270756
Molecular FormulaC16H10O2
Molecular Weight234.25 g/mol
Exact Mass234.07
IUPAC Namepyrene-4,9-diol
SMILESOc1cc2cccc3c(O)cc4cccc1c4c23
InChIInChI=1S/C16H10O2/c17-13-8-10-4-2-6-12-14(18)7-9-3-1-5-11(13)15(9)16(10)12/h1-8,17-18H
InChIKeyBOTFRWUOZSSLJR-UHFFFAOYSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrene-4,9-diol?
The IUPAC name of pyrene-4,9-diol (CID 15270756) is pyrene-4,9-diol.
What is the SMILES notation for pyrene-4,9-diol?
The canonical SMILES for pyrene-4,9-diol is Oc1cc2cccc3c(O)cc4cccc1c4c23.
What is the InChIKey of pyrene-4,9-diol?
The InChIKey is BOTFRWUOZSSLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O2/c17-13-8-10-4-2-6-12-14(18)7-9-3-1-5-11(13)15(9)16(10)12/h1-8,17-18H.
What are the key properties of pyrene-4,9-diol?
pyrene-4,9-diol has a molecular weight of 234.25 g/mol, XLogP of 4.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-4,9-diol is sourced from PubChem (CID 15270756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).