7,8-dihydrobenzo[a]pyrene-7,8-diol

C20H14O2 — CID 25892

IUPAC7,8-dihydrobenzo[a]pyrene-7,8-diol
SMILESOC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O
InChIInChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H
InChIKeyYDXRLMMGARHIIC-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.01
Rot. Bonds

About 7,8-dihydrobenzo[a]pyrene-7,8-diol

7,8-dihydrobenzo[a]pyrene-7,8-diol (PubChem CID 25892) has the molecular formula C20H14O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7,8-dihydrobenzo[a]pyrene-7,8-diol.

Molecular Properties

Compound Name7,8-dihydrobenzo[a]pyrene-7,8-diol
PubChem CID25892
Molecular FormulaC20H14O2
Molecular Weight286.33 g/mol
Exact Mass286.10
IUPAC Name7,8-dihydrobenzo[a]pyrene-7,8-diol
SMILESOC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O
InChIInChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H
InChIKeyYDXRLMMGARHIIC-UHFFFAOYSA-N
XLogP4.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.01
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 7,8-dihydrobenzo[a]pyrene-7,8-diol?
The IUPAC name of 7,8-dihydrobenzo[a]pyrene-7,8-diol (CID 25892) is 7,8-dihydrobenzo[a]pyrene-7,8-diol.
What is the SMILES notation for 7,8-dihydrobenzo[a]pyrene-7,8-diol?
The canonical SMILES for 7,8-dihydrobenzo[a]pyrene-7,8-diol is OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O.
What is the InChIKey of 7,8-dihydrobenzo[a]pyrene-7,8-diol?
The InChIKey is YDXRLMMGARHIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H.
What are the key properties of 7,8-dihydrobenzo[a]pyrene-7,8-diol?
7,8-dihydrobenzo[a]pyrene-7,8-diol has a molecular weight of 286.33 g/mol, XLogP of 4.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydrobenzo[a]pyrene-7,8-diol is sourced from PubChem (CID 25892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).