benzo[a]pyren-9-ol

C20H12O — CID 28598

IUPACbenzo[a]pyren-9-ol
SMILESOc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45
InChIInChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H
InChIKeyOBBBXCAFTKLFGZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP5.44
Rot. Bonds

About benzo[a]pyren-9-ol

benzo[a]pyren-9-ol (PubChem CID 28598) has the molecular formula C20H12O and a molecular weight of 268.31 g/mol. Its IUPAC name is benzo[a]pyren-9-ol.

Molecular Properties

Compound Namebenzo[a]pyren-9-ol
PubChem CID28598
Molecular FormulaC20H12O
Molecular Weight268.31 g/mol
Exact Mass268.09
IUPAC Namebenzo[a]pyren-9-ol
SMILESOc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45
InChIInChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H
InChIKeyOBBBXCAFTKLFGZ-UHFFFAOYSA-N
XLogP5.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.31
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[a]pyren-9-ol?
The IUPAC name of benzo[a]pyren-9-ol (CID 28598) is benzo[a]pyren-9-ol.
What is the SMILES notation for benzo[a]pyren-9-ol?
The canonical SMILES for benzo[a]pyren-9-ol is Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45.
What is the InChIKey of benzo[a]pyren-9-ol?
The InChIKey is OBBBXCAFTKLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H.
What are the key properties of benzo[a]pyren-9-ol?
benzo[a]pyren-9-ol has a molecular weight of 268.31 g/mol, XLogP of 5.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]pyren-9-ol is sourced from PubChem (CID 28598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).