1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline

C81H113N5O4 — CID 159011442

IUPAC1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2o1.Cc1ccc2ccccc2c1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccn(Cc2ccccc2)c1.Cc1ccno1.Cc1ccon1.Cc1cnoc1
InChIInChI=1S/C12H13N.2C11H10.C10H9N.C9H8O.3C4H5NO.8C2H6/c1-11-7-8-13(9-11)10-12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-4-2-5-6-3-4;1-4-2-3-6-5-4;1-4-2-3-5-6-4;8*1-2/h2-9H,10H2,1H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;3*2-3H,1H3;8*1-2H3
InChIKeyJSNQRYSVVSPLAF-UHFFFAOYSA-N
MW1220.83 g/mol
LogP25.58
Rot. Bonds2

About 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline

1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline (PubChem CID 159011442) has the molecular formula C81H113N5O4 and a molecular weight of 1220.83 g/mol. Its IUPAC name is 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline.

Molecular Properties

Compound Name1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline
PubChem CID159011442
Molecular FormulaC81H113N5O4
Molecular Weight1220.83 g/mol
Exact Mass1219.88
IUPAC Name1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2o1.Cc1ccc2ccccc2c1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccn(Cc2ccccc2)c1.Cc1ccno1.Cc1ccon1.Cc1cnoc1
InChIInChI=1S/C12H13N.2C11H10.C10H9N.C9H8O.3C4H5NO.8C2H6/c1-11-7-8-13(9-11)10-12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-4-2-5-6-3-4;1-4-2-3-6-5-4;1-4-2-3-5-6-4;8*1-2/h2-9H,10H2,1H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;3*2-3H,1H3;8*1-2H3
InChIKeyJSNQRYSVVSPLAF-UHFFFAOYSA-N
XLogP25.58
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.83
LogP ≤ 525.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline with MolForge

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Related Compounds

4-methylisoquinoline;5-methylisoquinoline;1-methylnaphthalene;bis(2-methylnaphthalene);bis(4-methylquinoline);5-methylquinoline;bis(6-methylquinoline)
CID 157141713
ethane;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;5-methyl-3H-pyrrole;3-methylquinoline;7-methylquinoline;8-methylquinoline;2-methylthiophene;3-methylthiophene
CID 158650213
1-methylnaphthalene;2-methylnaphthalene;2-methylpyridine;3-methylpyridine;4-methylpyridine
CID 161038141
ethane;1-methylisoquinoline;3-methylisoquinoline;4-methylisoquinoline;6-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline
CID 158322819
6-methylquinoline
CID 7059
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
iodoethane;6-methylquinoline
CID 160581758
ethane;6-methylisoquinoline;6-methylquinoline
CID 142912911
2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;7-methylquinoline;toluene
CID 162257754
6-benzylpyrrolo[3,4-b]pyridine
CID 71773530
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158627561
2,5-dimethyl-1-benzofuran;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;2,5-dimethylpyridine;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 157379473

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline?
The IUPAC name of 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline (CID 159011442) is 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline.
What is the SMILES notation for 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline?
The canonical SMILES for 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline is CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2o1.Cc1ccc2ccccc2c1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccn(Cc2ccccc2)c1.Cc1ccno1.Cc1ccon1.Cc1cnoc1.
What is the InChIKey of 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline?
The InChIKey is JSNQRYSVVSPLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.2C11H10.C10H9N.C9H8O.3C4H5NO.8C2H6/c1-11-7-8-13(9-11)10-12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-4-2-5-6-3-4;1-4-2-3-6-5-4;1-4-2-3-5-6-4;8*1-2/h2-9H,10H2,1H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;3*2-3H,1H3;8*1-2H3.
What are the key properties of 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline?
1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline has a molecular weight of 1220.83 g/mol, XLogP of 25.58, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylpyrrole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;6-methylquinoline is sourced from PubChem (CID 159011442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).