cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole

C85H110N12O4 — CID 159909040

IUPACcumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole
SMILESCC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)oc(=O)n2C.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccccc1.CC(C)c1cnn(C)c1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1
InChIInChI=1S/C11H13NO2.3C10H12N2.C10H11NO2.2C9H13N.C9H12.C7H12N2/c1-7(2)8-4-5-9-10(6-8)14-11(13)12(9)3;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-8-9(3)5-7/h4-7H,1-3H3;3*3-7H,1-2H3,(H,11,12);3-6H,1-2H3,(H,11,12);2*4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3
InChIKeyNWYDMFYVGDNPLV-UHFFFAOYSA-N
MW1363.89 g/mol
LogP21.94
Rot. Bonds9

About cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole

cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole (PubChem CID 159909040) has the molecular formula C85H110N12O4 and a molecular weight of 1363.89 g/mol. Its IUPAC name is cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole.

Molecular Properties

Compound Namecumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole
PubChem CID159909040
Molecular FormulaC85H110N12O4
Molecular Weight1363.89 g/mol
Exact Mass1362.88
IUPAC Namecumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole
SMILESCC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)oc(=O)n2C.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccccc1.CC(C)c1cnn(C)c1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1
InChIInChI=1S/C11H13NO2.3C10H12N2.C10H11NO2.2C9H13N.C9H12.C7H12N2/c1-7(2)8-4-5-9-10(6-8)14-11(13)12(9)3;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-8-9(3)5-7/h4-7H,1-3H3;3*3-7H,1-2H3,(H,11,12);3-6H,1-2H3,(H,11,12);2*4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3
InChIKeyNWYDMFYVGDNPLV-UHFFFAOYSA-N
XLogP21.94
TPSA210.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.89
LogP ≤ 521.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole?
The IUPAC name of cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole (CID 159909040) is cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole.
What is the SMILES notation for cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole?
The canonical SMILES for cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole is CC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)oc(=O)n2C.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccccc1.CC(C)c1cnn(C)c1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.
What is the InChIKey of cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole?
The InChIKey is NWYDMFYVGDNPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.3C10H12N2.C10H11NO2.2C9H13N.C9H12.C7H12N2/c1-7(2)8-4-5-9-10(6-8)14-11(13)12(9)3;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-8-9(3)5-7/h4-7H,1-3H3;3*3-7H,1-2H3,(H,11,12);3-6H,1-2H3,(H,11,12);2*4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3.
What are the key properties of cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole?
cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole has a molecular weight of 1363.89 g/mol, XLogP of 21.94, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole is sourced from PubChem (CID 159909040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).