cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine

C77H111N11O2S — CID 159664599

About cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine

cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine (PubChem CID 159664599) has the molecular formula C77H111N11O2S and a molecular weight of 1254.88 g/mol. Its IUPAC name is cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine.

Molecular Properties

• Compound Name: cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine
• PubChem CID: 159664599
• Molecular Formula: C77H111N11O2S
• Molecular Weight: 1254.88 g/mol
• Exact Mass: 1253.86
• IUPAC Name: cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine
• SMILES: CC(C)C.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc2ccccc2o1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cn[nH]c1.CC(C)c1nccs1.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cncn1.c1ccncc1
• InChI: InChI=1S/C11H13N.C11H12O.C9H12.C7H11N.C7H10O.2C6H10N2.C6H9NS.C5H9N3.C5H5N.C4H10/c1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-6(2)8-5-3-4-7-8;1-5(2)6-7-3-4-8-6;1-5(2)8-4-6-3-7-8;1-2-4-6-5-3-1;1-4(2)3/h3-8,12H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-6H,1-2H3;2*3-5H,1-2H3;1-5H;4H,1-3H3
• InChIKey: MTFXYBNQUDEGOW-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 149.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.88
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine?

The IUPAC name of cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine (CID 159664599) is cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine.

What is the SMILES notation for cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine?

The canonical SMILES for cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine is CC(C)C.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc2ccccc2o1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cn[nH]c1.CC(C)c1nccs1.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cncn1.c1ccncc1.

What is the InChIKey of cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine?

The InChIKey is MTFXYBNQUDEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C11H12O.C9H12.C7H11N.C7H10O.2C6H10N2.C6H9NS.C5H9N3.C5H5N.C4H10/c1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-6(2)8-5-3-4-7-8;1-5(2)6-7-3-4-8-6;1-5(2)8-4-6-3-7-8;1-2-4-6-5-3-1;1-4(2)3/h3-8,12H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-6H,1-2H3;2*3-5H,1-2H3;1-5H;4H,1-3H3.

What are the key properties of cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine?

cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine has a molecular weight of 1254.88 g/mol, XLogP of 23.00, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;2-methylpropane;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;pyridine is sourced from PubChem (CID 159664599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).