1-methylpyrene

C17H12 — CID 16932

IUPAC1-methylpyrene
SMILESCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
InChIKeyKBSPJIWZDWBDGM-UHFFFAOYSA-N
MW216.28 g/mol
LogP4.89
Rot. Bonds

About 1-methylpyrene

1-methylpyrene (PubChem CID 16932) has the molecular formula C17H12 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-methylpyrene.

Molecular Properties

Compound Name1-methylpyrene
PubChem CID16932
Molecular FormulaC17H12
Molecular Weight216.28 g/mol
Exact Mass216.09
IUPAC Name1-methylpyrene
SMILESCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
InChIKeyKBSPJIWZDWBDGM-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153
Fluoranthene
CID 9154

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrene?
The IUPAC name of 1-methylpyrene (CID 16932) is 1-methylpyrene.
What is the SMILES notation for 1-methylpyrene?
The canonical SMILES for 1-methylpyrene is Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-methylpyrene?
The InChIKey is KBSPJIWZDWBDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3.
What are the key properties of 1-methylpyrene?
1-methylpyrene has a molecular weight of 216.28 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrene is sourced from PubChem (CID 16932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).