10-Methylbenzo(a)pyrene

C21H14 — CID 44392

IUPAC10-methylbenzo[a]pyrene
SMILESCC1=C2C3=C4C(=CC2=CC=C1)C=CC5=C4C(=CC=C5)C=C3
InChIInChI=1S/C21H14/c1-13-4-2-7-16-12-17-9-8-14-5-3-6-15-10-11-18(19(13)16)21(17)20(14)15/h2-12H,1H3
InChIKeyCOOUMHVNORGIOH-UHFFFAOYSA-N
MW266.30 g/mol
LogP6.60
Rot. Bonds

About 10-Methylbenzo(a)pyrene

10-Methylbenzo(a)pyrene (PubChem CID 44392) has the molecular formula C21H14 and a molecular weight of 266.30 g/mol. Its IUPAC name is 10-methylbenzo[a]pyrene.

Molecular Properties

Compound Name10-Methylbenzo(a)pyrene
PubChem CID44392
Molecular FormulaC21H14
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name10-methylbenzo[a]pyrene
SMILESCC1=C2C3=C4C(=CC2=CC=C1)C=CC5=C4C(=CC=C5)C=C3
InChIInChI=1S/C21H14/c1-13-4-2-7-16-12-17-9-8-14-5-3-6-15-10-11-18(19(13)16)21(17)20(14)15/h2-12H,1H3
InChIKeyCOOUMHVNORGIOH-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity399

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.30
LogP ≤ 56.60
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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Related Compounds

Benzo[a]pyrene
CID 2336
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
Benzo(K)Fluoranthene
CID 9158
Chrysene
CID 9171
7,12-Dimethylbenz(a)anthracene
CID 6001

Frequently Asked Questions

What is the IUPAC name of 10-Methylbenzo(a)pyrene?
The IUPAC name of 10-Methylbenzo(a)pyrene (CID 44392) is 10-methylbenzo[a]pyrene.
What is the SMILES notation for 10-Methylbenzo(a)pyrene?
The canonical SMILES for 10-Methylbenzo(a)pyrene is CC1=C2C3=C4C(=CC2=CC=C1)C=CC5=C4C(=CC=C5)C=C3.
What is the InChIKey of 10-Methylbenzo(a)pyrene?
The InChIKey is COOUMHVNORGIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14/c1-13-4-2-7-16-12-17-9-8-14-5-3-6-15-10-11-18(19(13)16)21(17)20(14)15/h2-12H,1H3.
What are the key properties of 10-Methylbenzo(a)pyrene?
10-Methylbenzo(a)pyrene has a molecular weight of 266.30 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-Methylbenzo(a)pyrene is sourced from PubChem (CID 44392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).