1-methylchrysene

C19H14 — CID 18779

IUPAC1-methylchrysene
SMILESCc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C19H14/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h2-12H,1H3
InChIKeyLQKGSLMFGWWLIU-UHFFFAOYSA-N
MW242.32 g/mol
LogP5.45
Rot. Bonds

About 1-methylchrysene

1-methylchrysene (PubChem CID 18779) has the molecular formula C19H14 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-methylchrysene.

Molecular Properties

Compound Name1-methylchrysene
PubChem CID18779
Molecular FormulaC19H14
Molecular Weight242.32 g/mol
Exact Mass242.11
IUPAC Name1-methylchrysene
SMILESCc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C19H14/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h2-12H,1H3
InChIKeyLQKGSLMFGWWLIU-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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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
Fluoranthene
CID 9154
Benzo(K)Fluoranthene
CID 9158
Acenaphthylene
CID 9161

Frequently Asked Questions

What is the IUPAC name of 1-methylchrysene?
The IUPAC name of 1-methylchrysene (CID 18779) is 1-methylchrysene.
What is the SMILES notation for 1-methylchrysene?
The canonical SMILES for 1-methylchrysene is Cc1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of 1-methylchrysene?
The InChIKey is LQKGSLMFGWWLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h2-12H,1H3.
What are the key properties of 1-methylchrysene?
1-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 1-methylchrysene is sourced from PubChem (CID 18779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).