1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline

C55H48BrCl2F4N5O6 — CID 158779165

IUPAC1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline
SMILESCc1cc(Cl)ccc1Cl.Cc1cc(F)ccc1Br.Cc1cc(F)ccc1F.Cc1cc(F)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-].Cc1cc2ccccc2cn1.Cc1cccc2cnccc12
InChIInChI=1S/2C10H9N.C7H6BrF.C7H6Cl2.C7H6F2.C7H6FNO2.C7H6N2O4/c1-8-3-2-4-9-7-11-6-5-10(8)9;1-8-6-9-4-2-3-5-10(9)7-11-8;1-5-4-6(9)2-3-7(5)8;2*1-5-4-6(8)2-3-7(5)9;1-5-4-6(8)2-3-7(5)9(10)11;1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2*2-7H,1H3;3*2-4H,1H3;2-4H,1H3;2-4H,1H3
InChIKeyIQVVGTIILQSOOE-UHFFFAOYSA-N
MW1101.82 g/mol
LogP17.41
Rot. Bonds3

About 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline

1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline (PubChem CID 158779165) has the molecular formula C55H48BrCl2F4N5O6 and a molecular weight of 1101.82 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline
PubChem CID158779165
Molecular FormulaC55H48BrCl2F4N5O6
Molecular Weight1101.82 g/mol
Exact Mass1099.21
IUPAC Name1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline
SMILESCc1cc(Cl)ccc1Cl.Cc1cc(F)ccc1Br.Cc1cc(F)ccc1F.Cc1cc(F)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-].Cc1cc2ccccc2cn1.Cc1cccc2cnccc12
InChIInChI=1S/2C10H9N.C7H6BrF.C7H6Cl2.C7H6F2.C7H6FNO2.C7H6N2O4/c1-8-3-2-4-9-7-11-6-5-10(8)9;1-8-6-9-4-2-3-5-10(9)7-11-8;1-5-4-6(9)2-3-7(5)8;2*1-5-4-6(8)2-3-7(5)9;1-5-4-6(8)2-3-7(5)9(10)11;1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2*2-7H,1H3;3*2-4H,1H3;2-4H,1H3;2-4H,1H3
InChIKeyIQVVGTIILQSOOE-UHFFFAOYSA-N
XLogP17.41
TPSA155.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.82
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline?
The IUPAC name of 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline (CID 158779165) is 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline.
What is the SMILES notation for 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline?
The canonical SMILES for 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline is Cc1cc(Cl)ccc1Cl.Cc1cc(F)ccc1Br.Cc1cc(F)ccc1F.Cc1cc(F)ccc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-].Cc1cc2ccccc2cn1.Cc1cccc2cnccc12.
What is the InChIKey of 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline?
The InChIKey is IQVVGTIILQSOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N.C7H6BrF.C7H6Cl2.C7H6F2.C7H6FNO2.C7H6N2O4/c1-8-3-2-4-9-7-11-6-5-10(8)9;1-8-6-9-4-2-3-5-10(9)7-11-8;1-5-4-6(9)2-3-7(5)8;2*1-5-4-6(8)2-3-7(5)9;1-5-4-6(8)2-3-7(5)9(10)11;1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2*2-7H,1H3;3*2-4H,1H3;2-4H,1H3;2-4H,1H3.
What are the key properties of 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline?
1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline has a molecular weight of 1101.82 g/mol, XLogP of 17.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,4-difluoro-2-methylbenzene;4-fluoro-2-methyl-1-nitrobenzene;2-methyl-1,4-dinitrobenzene;3-methylisoquinoline;5-methylisoquinoline is sourced from PubChem (CID 158779165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).