2-iodo-7-methylpyrene

C17H11I — CID 143848357

IUPAC2-iodo-7-methylpyrene
SMILESCc1cc2ccc3cc(I)cc4ccc(c1)c2c34
InChIInChI=1S/C17H11I/c1-10-6-11-2-4-13-8-15(18)9-14-5-3-12(7-10)16(11)17(13)14/h2-9H,1H3
InChIKeySDXIXORZOYYMIE-UHFFFAOYSA-N
MW342.18 g/mol
LogP5.50
Rot. Bonds

About 2-iodo-7-methylpyrene

2-iodo-7-methylpyrene (PubChem CID 143848357) has the molecular formula C17H11I and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-iodo-7-methylpyrene.

Molecular Properties

Compound Name2-iodo-7-methylpyrene
PubChem CID143848357
Molecular FormulaC17H11I
Molecular Weight342.18 g/mol
Exact Mass341.99
IUPAC Name2-iodo-7-methylpyrene
SMILESCc1cc2ccc3cc(I)cc4ccc(c1)c2c34
InChIInChI=1S/C17H11I/c1-10-6-11-2-4-13-8-15(18)9-14-5-3-12(7-10)16(11)17(13)14/h2-9H,1H3
InChIKeySDXIXORZOYYMIE-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.18
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 2-iodo-7-methylpyrene?
The IUPAC name of 2-iodo-7-methylpyrene (CID 143848357) is 2-iodo-7-methylpyrene.
What is the SMILES notation for 2-iodo-7-methylpyrene?
The canonical SMILES for 2-iodo-7-methylpyrene is Cc1cc2ccc3cc(I)cc4ccc(c1)c2c34.
What is the InChIKey of 2-iodo-7-methylpyrene?
The InChIKey is SDXIXORZOYYMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11I/c1-10-6-11-2-4-13-8-15(18)9-14-5-3-12(7-10)16(11)17(13)14/h2-9H,1H3.
What are the key properties of 2-iodo-7-methylpyrene?
2-iodo-7-methylpyrene has a molecular weight of 342.18 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-7-methylpyrene is sourced from PubChem (CID 143848357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).