benzo[a]pyrene

C20H12 — CID 2336

IUPACbenzo[a]pyrene
SMILESc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
InChIKeyFMMWHPNWAFZXNH-UHFFFAOYSA-N
MW252.32 g/mol
LogP5.74
Rot. Bonds

About benzo[a]pyrene

benzo[a]pyrene (PubChem CID 2336) has the molecular formula C20H12 and a molecular weight of 252.32 g/mol. Its IUPAC name is benzo[a]pyrene.

Molecular Properties

Compound Namebenzo[a]pyrene
PubChem CID2336
Molecular FormulaC20H12
Molecular Weight252.32 g/mol
Exact Mass252.09
IUPAC Namebenzo[a]pyrene
SMILESc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
InChIKeyFMMWHPNWAFZXNH-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.32
LogP ≤ 55.74
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'}

Analyze benzo[a]pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
1-Methylnaphthalene
CID 7002
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(E)Pyrene
CID 9128
Benzo(B)Fluoranthene
CID 9153
Fluoranthene
CID 9154
Benzo(K)Fluoranthene
CID 9158
Chrysene
CID 9171
7,12-Dimethylbenz(a)anthracene
CID 6001

Frequently Asked Questions

What is the IUPAC name of benzo[a]pyrene?
The IUPAC name of benzo[a]pyrene (CID 2336) is benzo[a]pyrene.
What is the SMILES notation for benzo[a]pyrene?
The canonical SMILES for benzo[a]pyrene is c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.
What is the InChIKey of benzo[a]pyrene?
The InChIKey is FMMWHPNWAFZXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H.
What are the key properties of benzo[a]pyrene?
benzo[a]pyrene has a molecular weight of 252.32 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]pyrene is sourced from PubChem (CID 2336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).