5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene

C85H106N4O2S2 — CID 159502849

IUPAC5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene
SMILESCC1C2C=CC(C2)C1C.Cc1cc2ccccc2cc1C.Cc1ccc2ccccc2c1C.Cc1ccccc1C.Cc1ccccn1.Cc1ccnc(C)c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cocc1C.Cc1cscc1C.Cc1nccnc1C
InChIInChI=1S/2C12H12.C9H14.C8H11N.C8H10.C6H8N2.C6H7N.2C6H8O.2C6H8S/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-6-7(2)9-4-3-8(6)5-9;1-6-4-5-9-8(3)7(6)2;1-7-5-3-4-6-8(7)2;1-5-6(2)8-4-3-7-5;1-6-4-2-3-5-7-6;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2/h2*3-8H,1-2H3;3-4,6-9H,5H2,1-2H3;4-5H,1-3H3;3-6H,1-2H3;3-4H,1-2H3;2-5H,1H3;4*3-4H,1-2H3
InChIKeyLZPMPKKIMHKOGI-UHFFFAOYSA-N
MW1279.94 g/mol
LogP24.69
Rot. Bonds

About 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene

5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene (PubChem CID 159502849) has the molecular formula C85H106N4O2S2 and a molecular weight of 1279.94 g/mol. Its IUPAC name is 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene.

Molecular Properties

Compound Name5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene
PubChem CID159502849
Molecular FormulaC85H106N4O2S2
Molecular Weight1279.94 g/mol
Exact Mass1278.78
IUPAC Name5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene
SMILESCC1C2C=CC(C2)C1C.Cc1cc2ccccc2cc1C.Cc1ccc2ccccc2c1C.Cc1ccccc1C.Cc1ccccn1.Cc1ccnc(C)c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cocc1C.Cc1cscc1C.Cc1nccnc1C
InChIInChI=1S/2C12H12.C9H14.C8H11N.C8H10.C6H8N2.C6H7N.2C6H8O.2C6H8S/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-6-7(2)9-4-3-8(6)5-9;1-6-4-5-9-8(3)7(6)2;1-7-5-3-4-6-8(7)2;1-5-6(2)8-4-3-7-5;1-6-4-2-3-5-7-6;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2/h2*3-8H,1-2H3;3-4,6-9H,5H2,1-2H3;4-5H,1-3H3;3-6H,1-2H3;3-4H,1-2H3;2-5H,1H3;4*3-4H,1-2H3
InChIKeyLZPMPKKIMHKOGI-UHFFFAOYSA-N
XLogP24.69
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.94
LogP ≤ 524.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene?
The IUPAC name of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene (CID 159502849) is 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene.
What is the SMILES notation for 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene?
The canonical SMILES for 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene is CC1C2C=CC(C2)C1C.Cc1cc2ccccc2cc1C.Cc1ccc2ccccc2c1C.Cc1ccccc1C.Cc1ccccn1.Cc1ccnc(C)c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cocc1C.Cc1cscc1C.Cc1nccnc1C.
What is the InChIKey of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene?
The InChIKey is LZPMPKKIMHKOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12.C9H14.C8H11N.C8H10.C6H8N2.C6H7N.2C6H8O.2C6H8S/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-6-7(2)9-4-3-8(6)5-9;1-6-4-5-9-8(3)7(6)2;1-7-5-3-4-6-8(7)2;1-5-6(2)8-4-3-7-5;1-6-4-2-3-5-7-6;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2;1-5-3-7-4-6(5)2;1-5-3-4-7-6(5)2/h2*3-8H,1-2H3;3-4,6-9H,5H2,1-2H3;4-5H,1-3H3;3-6H,1-2H3;3-4H,1-2H3;2-5H,1H3;4*3-4H,1-2H3.
What are the key properties of 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene?
5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene has a molecular weight of 1279.94 g/mol, XLogP of 24.69, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylbicyclo[2.2.1]hept-2-ene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyrazine;2,3-dimethylthiophene;3,4-dimethylthiophene;2-methylpyridine;2,3,4-trimethylpyridine;1,2-xylene is sourced from PubChem (CID 159502849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).