6-chloro-12-methylchrysene

C19H13Cl — CID 129183160

IUPAC6-chloro-12-methylchrysene
SMILESCc1cc2c3ccccc3c(Cl)cc2c2ccccc12
InChIInChI=1S/C19H13Cl/c1-12-10-17-15-8-4-5-9-16(15)19(20)11-18(17)14-7-3-2-6-13(12)14/h2-11H,1H3
InChIKeyFMEFONCJTSIXCF-UHFFFAOYSA-N
MW276.77 g/mol
LogP6.11
Rot. Bonds

About 6-chloro-12-methylchrysene

6-chloro-12-methylchrysene (PubChem CID 129183160) has the molecular formula C19H13Cl and a molecular weight of 276.77 g/mol. Its IUPAC name is 6-chloro-12-methylchrysene.

Molecular Properties

Compound Name6-chloro-12-methylchrysene
PubChem CID129183160
Molecular FormulaC19H13Cl
Molecular Weight276.77 g/mol
Exact Mass276.07
IUPAC Name6-chloro-12-methylchrysene
SMILESCc1cc2c3ccccc3c(Cl)cc2c2ccccc12
InChIInChI=1S/C19H13Cl/c1-12-10-17-15-8-4-5-9-16(15)19(20)11-18(17)14-7-3-2-6-13(12)14/h2-11H,1H3
InChIKeyFMEFONCJTSIXCF-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.77
LogP ≤ 56.11
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 6-chloro-12-methylchrysene?
The IUPAC name of 6-chloro-12-methylchrysene (CID 129183160) is 6-chloro-12-methylchrysene.
What is the SMILES notation for 6-chloro-12-methylchrysene?
The canonical SMILES for 6-chloro-12-methylchrysene is Cc1cc2c3ccccc3c(Cl)cc2c2ccccc12.
What is the InChIKey of 6-chloro-12-methylchrysene?
The InChIKey is FMEFONCJTSIXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl/c1-12-10-17-15-8-4-5-9-16(15)19(20)11-18(17)14-7-3-2-6-13(12)14/h2-11H,1H3.
What are the key properties of 6-chloro-12-methylchrysene?
6-chloro-12-methylchrysene has a molecular weight of 276.77 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-methylchrysene is sourced from PubChem (CID 129183160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).