3-methylchrysene

C19H14 — CID 18781

IUPAC3-methylchrysene
SMILESCc1ccc2ccc3c4ccccc4ccc3c2c1
InChIInChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3
InChIKeyJLIHUJWAXSZIHS-UHFFFAOYSA-N
MW242.32 g/mol
LogP5.45
Rot. Bonds

About 3-methylchrysene

3-methylchrysene (PubChem CID 18781) has the molecular formula C19H14 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methylchrysene.

Molecular Properties

Compound Name3-methylchrysene
PubChem CID18781
Molecular FormulaC19H14
Molecular Weight242.32 g/mol
Exact Mass242.11
IUPAC Name3-methylchrysene
SMILESCc1ccc2ccc3c4ccccc4ccc3c2c1
InChIInChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3
InChIKeyJLIHUJWAXSZIHS-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.32
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of 3-methylchrysene?
The IUPAC name of 3-methylchrysene (CID 18781) is 3-methylchrysene.
What is the SMILES notation for 3-methylchrysene?
The canonical SMILES for 3-methylchrysene is Cc1ccc2ccc3c4ccccc4ccc3c2c1.
What is the InChIKey of 3-methylchrysene?
The InChIKey is JLIHUJWAXSZIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3.
What are the key properties of 3-methylchrysene?
3-methylchrysene has a molecular weight of 242.32 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylchrysene is sourced from PubChem (CID 18781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).