1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene

C33H38FN3O — CID 159078418

IUPAC1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene
SMILESCc1cc[n+]([O-])cc1.Cc1ccccc1C.Cc1ccccc1F.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C8H10.C7H7F.C6H7NO.2C6H7N/c1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h3-6H,1-2H3;2*2-5H,1H3;2*2-5H,1H3
InChIKeyKANSJELLZRANLS-UHFFFAOYSA-N
MW511.69 g/mol
LogP7.85
Rot. Bonds

About 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene

1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene (PubChem CID 159078418) has the molecular formula C33H38FN3O and a molecular weight of 511.69 g/mol. Its IUPAC name is 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene.

Molecular Properties

Compound Name1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene
PubChem CID159078418
Molecular FormulaC33H38FN3O
Molecular Weight511.69 g/mol
Exact Mass511.30
IUPAC Name1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene
SMILESCc1cc[n+]([O-])cc1.Cc1ccccc1C.Cc1ccccc1F.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C8H10.C7H7F.C6H7NO.2C6H7N/c1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h3-6H,1-2H3;2*2-5H,1H3;2*2-5H,1H3
InChIKeyKANSJELLZRANLS-UHFFFAOYSA-N
XLogP7.85
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene?
The IUPAC name of 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene (CID 159078418) is 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene.
What is the SMILES notation for 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene?
The canonical SMILES for 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene is Cc1cc[n+]([O-])cc1.Cc1ccccc1C.Cc1ccccc1F.Cc1cccnc1.Cc1ccncc1.
What is the InChIKey of 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene?
The InChIKey is KANSJELLZRANLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H7F.C6H7NO.2C6H7N/c1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h3-6H,1-2H3;2*2-5H,1H3;2*2-5H,1H3.
What are the key properties of 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene?
1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene has a molecular weight of 511.69 g/mol, XLogP of 7.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methylbenzene;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;1,2-xylene is sourced from PubChem (CID 159078418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).