5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran

C67H85NO8 — CID 162209511

IUPAC5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2occc2c1.Cc1cc2ccoc2cc1C.Cc1ccc2occc2c1.Cc1ccc2occc2c1.Cc1ccc2occc2c1.O=[N+]([O-])c1ccc2occc2c1
InChIInChI=1S/2C10H10O.3C9H8O.C8H5NO3.6C2H6/c1-7-5-9-3-4-11-10(9)6-8(7)2;1-7-5-8(2)10-9(6-7)3-4-11-10;3*1-7-2-3-9-8(6-7)4-5-10-9;10-9(11)7-1-2-8-6(5-7)3-4-12-8;6*1-2/h2*3-6H,1-2H3;3*2-6H,1H3;1-5H;6*1-2H3
InChIKeyZSQPUUBKUGFAKF-UHFFFAOYSA-N
MW1032.42 g/mol
LogP22.82
Rot. Bonds1

About 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran

5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran (PubChem CID 162209511) has the molecular formula C67H85NO8 and a molecular weight of 1032.42 g/mol. Its IUPAC name is 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran.

Molecular Properties

Compound Name5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran
PubChem CID162209511
Molecular FormulaC67H85NO8
Molecular Weight1032.42 g/mol
Exact Mass1031.63
IUPAC Name5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2occc2c1.Cc1cc2ccoc2cc1C.Cc1ccc2occc2c1.Cc1ccc2occc2c1.Cc1ccc2occc2c1.O=[N+]([O-])c1ccc2occc2c1
InChIInChI=1S/2C10H10O.3C9H8O.C8H5NO3.6C2H6/c1-7-5-9-3-4-11-10(9)6-8(7)2;1-7-5-8(2)10-9(6-7)3-4-11-10;3*1-7-2-3-9-8(6-7)4-5-10-9;10-9(11)7-1-2-8-6(5-7)3-4-12-8;6*1-2/h2*3-6H,1-2H3;3*2-6H,1H3;1-5H;6*1-2H3
InChIKeyZSQPUUBKUGFAKF-UHFFFAOYSA-N
XLogP22.82
TPSA121.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.42
LogP ≤ 522.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methyl-5-(4-methylphenyl)-1-benzofuran
CID 142970996
7-bromo-5-nitro-1-benzofuran
CID 22144877
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832260
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
3-(4-methylphenyl)-5-nitro-1-benzofuran
CID 139185985
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
1-methyl-3-nitrobenzene
CID 7422
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate
CID 134908974

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran?
The IUPAC name of 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran (CID 162209511) is 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran.
What is the SMILES notation for 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran?
The canonical SMILES for 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran is CC.CC.CC.CC.CC.CC.Cc1cc(C)c2occc2c1.Cc1cc2ccoc2cc1C.Cc1ccc2occc2c1.Cc1ccc2occc2c1.Cc1ccc2occc2c1.O=[N+]([O-])c1ccc2occc2c1.
What is the InChIKey of 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran?
The InChIKey is ZSQPUUBKUGFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10O.3C9H8O.C8H5NO3.6C2H6/c1-7-5-9-3-4-11-10(9)6-8(7)2;1-7-5-8(2)10-9(6-7)3-4-11-10;3*1-7-2-3-9-8(6-7)4-5-10-9;10-9(11)7-1-2-8-6(5-7)3-4-12-8;6*1-2/h2*3-6H,1-2H3;3*2-6H,1H3;1-5H;6*1-2H3.
What are the key properties of 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran?
5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran has a molecular weight of 1032.42 g/mol, XLogP of 22.82, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-benzofuran;5,7-dimethyl-1-benzofuran;ethane;tris(5-methyl-1-benzofuran);5-nitro-1-benzofuran is sourced from PubChem (CID 162209511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).