benzo[b]pyren-6-ylmethanol

C21H14O — CID 30544

IUPACbenzo[b]pyren-6-ylmethanol
SMILESOCc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2
InChIKeyFJQLVOHCPDYIFE-UHFFFAOYSA-N
MW282.34 g/mol
LogP5.23
Rot. Bonds1

About benzo[b]pyren-6-ylmethanol

benzo[b]pyren-6-ylmethanol (PubChem CID 30544) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is benzo[b]pyren-6-ylmethanol.

Molecular Properties

Compound Namebenzo[b]pyren-6-ylmethanol
PubChem CID30544
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Namebenzo[b]pyren-6-ylmethanol
SMILESOCc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2
InChIKeyFJQLVOHCPDYIFE-UHFFFAOYSA-N
XLogP5.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.34
LogP ≤ 55.23
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[b]pyren-6-ylmethanol?
The IUPAC name of benzo[b]pyren-6-ylmethanol (CID 30544) is benzo[b]pyren-6-ylmethanol.
What is the SMILES notation for benzo[b]pyren-6-ylmethanol?
The canonical SMILES for benzo[b]pyren-6-ylmethanol is OCc1c2ccccc2c2ccc3cccc4ccc1c2c43.
What is the InChIKey of benzo[b]pyren-6-ylmethanol?
The InChIKey is FJQLVOHCPDYIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2.
What are the key properties of benzo[b]pyren-6-ylmethanol?
benzo[b]pyren-6-ylmethanol has a molecular weight of 282.34 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b]pyren-6-ylmethanol is sourced from PubChem (CID 30544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).