but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene

C187H259Cl4F5N22O7S3 — CID 161290840

About but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene

but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene (PubChem CID 161290840) has the molecular formula C187H259Cl4F5N22O7S3 and a molecular weight of 3260.28 g/mol. Its IUPAC name is but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene.

Molecular Properties

• Compound Name: but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene
• PubChem CID: 161290840
• Molecular Formula: C187H259Cl4F5N22O7S3
• Molecular Weight: 3260.28 g/mol
• Exact Mass: 3255.84
• IUPAC Name: but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C=CCC.CC(=O)c1cccc(C)c1.CNC(=O)c1cccc(C)c1.CNC(=O)c1cccc(C)n1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cn1.Cc1ccc(F)cn1.Cc1cccc(C(=O)N(C)C)n1.Cc1cccc(C(C)(C)C(F)(F)F)n1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(N)=O)n1.Cc1cccc(C)c1.Cc1cccc(C)n1.Cc1cccc(C2(F)COC2)n1.Cc1cccc(C2(O)CCC2)n1.Cc1cccc(Cl)n1.Cc1ccccc1.Cc1ccccc1Cl.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1.Cc1cnccn1.Cc1ncccn1.Cc1nccs1
• InChI: InChI=1S/C10H12F3N.C10H13NO.C10H15N.C9H10FNO.C9H12N2O.C9H11NO.C9H10O.C8H10N2O.C8H10.2C7H7Cl.C7H8N2O.C7H9N.C7H8.2C6H6ClN.C6H6FN.2C6H7N.2C5H6N2.2C5H6S.C4H5NS.C4H8.12CH4/c1-7-5-4-6-8(14-7)9(2,3)10(11,12)13;1-8-4-2-5-9(11-8)10(12)6-3-7-10;1-8-6-5-7-9(11-8)10(2,3)4;1-7-3-2-4-8(11-7)9(10)5-12-6-9;1-7-5-4-6-8(10-7)9(12)11(2)3;1-7-4-3-5-8(6-7)9(11)10-2;1-7-4-3-5-9(6-7)8(2)10;1-6-4-3-5-7(10-6)8(11)9-2;1-7-4-3-5-8(2)6-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-5-3-2-4-6(9-5)7(8)10;1-6-4-3-5-7(2)8-6;1-7-5-3-2-4-6-7;1-5-2-3-6(7)4-8-5;1-5-3-2-4-6(7)8-5;1-5-2-3-6(7)4-8-5;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-5-2-3-6-4;1-3-4-2;;;;;;;;;;;;/h4-6H,1-3H3;2,4-5,12H,3,6-7H2,1H3;5-7H,1-4H3;2-4H,5-6H2,1H3;4-6H,1-3H3;3-6H,1-2H3,(H,10,11);3-6H,1-2H3;3-5H,1-2H3,(H,9,11);3-6H,1-2H3;2*2-5H,1H3;2-4H,1H3,(H2,8,10);3-5H,1-2H3;2-6H,1H3;3*2-4H,1H3;2*2-5H,1H3;2*2-4H,1H3;2*2-4H,1H3;2-3H,1H3;3H,1,4H2,2H3;12*1H4
• InChIKey: VGHZQORBFOMZIJ-UHFFFAOYSA-N
• XLogP: 51.19
• TPSA: 400.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 9
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3260.28
LogP ≤ 5	51.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene?

The IUPAC name of but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene (CID 161290840) is but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene.

What is the SMILES notation for but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene?

The canonical SMILES for but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene is C.C.C.C.C.C.C.C.C.C.C.C.C=CCC.CC(=O)c1cccc(C)c1.CNC(=O)c1cccc(C)c1.CNC(=O)c1cccc(C)n1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cn1.Cc1ccc(F)cn1.Cc1cccc(C(=O)N(C)C)n1.Cc1cccc(C(C)(C)C(F)(F)F)n1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C(N)=O)n1.Cc1cccc(C)c1.Cc1cccc(C)n1.Cc1cccc(C2(F)COC2)n1.Cc1cccc(C2(O)CCC2)n1.Cc1cccc(Cl)n1.Cc1ccccc1.Cc1ccccc1Cl.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1.Cc1cnccn1.Cc1ncccn1.Cc1nccs1.

What is the InChIKey of but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene?

The InChIKey is VGHZQORBFOMZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N.C10H13NO.C10H15N.C9H10FNO.C9H12N2O.C9H11NO.C9H10O.C8H10N2O.C8H10.2C7H7Cl.C7H8N2O.C7H9N.C7H8.2C6H6ClN.C6H6FN.2C6H7N.2C5H6N2.2C5H6S.C4H5NS.C4H8.12CH4/c1-7-5-4-6-8(14-7)9(2,3)10(11,12)13;1-8-4-2-5-9(11-8)10(12)6-3-7-10;1-8-6-5-7-9(11-8)10(2,3)4;1-7-3-2-4-8(11-7)9(10)5-12-6-9;1-7-5-4-6-8(10-7)9(12)11(2)3;1-7-4-3-5-8(6-7)9(11)10-2;1-7-4-3-5-9(6-7)8(2)10;1-6-4-3-5-7(10-6)8(11)9-2;1-7-4-3-5-8(2)6-7;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-5-3-2-4-6(9-5)7(8)10;1-6-4-3-5-7(2)8-6;1-7-5-3-2-4-6-7;1-5-2-3-6(7)4-8-5;1-5-3-2-4-6(7)8-5;1-5-2-3-6(7)4-8-5;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-5-2-3-6-4;1-3-4-2;;;;;;;;;;;;/h4-6H,1-3H3;2,4-5,12H,3,6-7H2,1H3;5-7H,1-4H3;2-4H,5-6H2,1H3;4-6H,1-3H3;3-6H,1-2H3,(H,10,11);3-6H,1-2H3;3-5H,1-2H3,(H,9,11);3-6H,1-2H3;2*2-5H,1H3;2-4H,1H3,(H2,8,10);3-5H,1-2H3;2-6H,1H3;3*2-4H,1H3;2*2-5H,1H3;2*2-4H,1H3;2*2-4H,1H3;2-3H,1H3;3H,1,4H2,2H3;12*1H4.

What are the key properties of but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene?

but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene has a molecular weight of 3260.28 g/mol, XLogP of 51.19, 9 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;2-tert-butyl-6-methylpyridine;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;2-chloro-6-methylpyridine;5-chloro-2-methylpyridine;N,3-dimethylbenzamide;2,6-dimethylpyridine;N,6-dimethylpyridine-2-carboxamide;5-fluoro-2-methylpyridine;2-(3-fluorooxetan-3-yl)-6-methylpyridine;methane;1-(3-methylphenyl)ethanone;2-methylpyrazine;2-methylpyridine;3-methylpyridine;6-methylpyridine-2-carboxamide;1-(6-methyl-2-pyridinyl)cyclobutan-1-ol;2-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;toluene;N,N,6-trimethylpyridine-2-carboxamide;1,3-xylene is sourced from PubChem (CID 161290840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).