6-methylbenzo[a]pyrene

C21H14 — CID 16935

IUPAC6-methylbenzo[a]pyrene
SMILESCc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3
InChIKeyYFYHJNJCAGHSFA-UHFFFAOYSA-N
MW266.34 g/mol
LogP6.05
Rot. Bonds

About 6-methylbenzo[a]pyrene

6-methylbenzo[a]pyrene (PubChem CID 16935) has the molecular formula C21H14 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-methylbenzo[a]pyrene.

Molecular Properties

Compound Name6-methylbenzo[a]pyrene
PubChem CID16935
Molecular FormulaC21H14
Molecular Weight266.34 g/mol
Exact Mass266.11
IUPAC Name6-methylbenzo[a]pyrene
SMILESCc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3
InChIKeyYFYHJNJCAGHSFA-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.34
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 6-methylbenzo[a]pyrene?
The IUPAC name of 6-methylbenzo[a]pyrene (CID 16935) is 6-methylbenzo[a]pyrene.
What is the SMILES notation for 6-methylbenzo[a]pyrene?
The canonical SMILES for 6-methylbenzo[a]pyrene is Cc1c2ccccc2c2ccc3cccc4ccc1c2c43.
What is the InChIKey of 6-methylbenzo[a]pyrene?
The InChIKey is YFYHJNJCAGHSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3.
What are the key properties of 6-methylbenzo[a]pyrene?
6-methylbenzo[a]pyrene has a molecular weight of 266.34 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylbenzo[a]pyrene is sourced from PubChem (CID 16935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).