9-bromo-1-methylpyrene

C17H11Br — CID 144757480

IUPAC9-bromo-1-methylpyrene
SMILESCc1ccc2ccc3cccc4c(Br)cc1c2c34
InChIInChI=1S/C17H11Br/c1-10-5-6-12-8-7-11-3-2-4-13-15(18)9-14(10)17(12)16(11)13/h2-9H,1H3
InChIKeyLJIXWFYCAUTBRS-UHFFFAOYSA-N
MW295.18 g/mol
LogP5.65
Rot. Bonds

About 9-bromo-1-methylpyrene

9-bromo-1-methylpyrene (PubChem CID 144757480) has the molecular formula C17H11Br and a molecular weight of 295.18 g/mol. Its IUPAC name is 9-bromo-1-methylpyrene.

Molecular Properties

Compound Name9-bromo-1-methylpyrene
PubChem CID144757480
Molecular FormulaC17H11Br
Molecular Weight295.18 g/mol
Exact Mass294.00
IUPAC Name9-bromo-1-methylpyrene
SMILESCc1ccc2ccc3cccc4c(Br)cc1c2c34
InChIInChI=1S/C17H11Br/c1-10-5-6-12-8-7-11-3-2-4-13-15(18)9-14(10)17(12)16(11)13/h2-9H,1H3
InChIKeyLJIXWFYCAUTBRS-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.18
LogP ≤ 55.65
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

4-bromopyrene
CID 3014036
1,8-dibromo-2-methylnaphthalene
CID 54423684
3-bromobenzo[e]pyrene
CID 12727091
4-methylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),2(12),3,5,7(22),8,10,13,15,17(21),18-undecaene
CID 154735160
1-bromo-2,8-dimethylpyrene
CID 175605672
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
1-bromo-8-methylnaphthalene
CID 4250949
pyrene;1,3-xylene
CID 174892551
5-bromo-2-octylpyrene
CID 140890961
1,9-dimethylpyren-4-ol
CID 54708781
3,4-dimethylperylene
CID 20583839
21-methylhexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 17876

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-methylpyrene?
The IUPAC name of 9-bromo-1-methylpyrene (CID 144757480) is 9-bromo-1-methylpyrene.
What is the SMILES notation for 9-bromo-1-methylpyrene?
The canonical SMILES for 9-bromo-1-methylpyrene is Cc1ccc2ccc3cccc4c(Br)cc1c2c34.
What is the InChIKey of 9-bromo-1-methylpyrene?
The InChIKey is LJIXWFYCAUTBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br/c1-10-5-6-12-8-7-11-3-2-4-13-15(18)9-14(10)17(12)16(11)13/h2-9H,1H3.
What are the key properties of 9-bromo-1-methylpyrene?
9-bromo-1-methylpyrene has a molecular weight of 295.18 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-methylpyrene is sourced from PubChem (CID 144757480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).