1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline

C75H109N7O7S — CID 159962116

IUPAC1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C8H10N2.C8H8O2.C8H8O.C7H8N2.2C7H7NO.C7H7NS.C7H6O2.8C2H6/c2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-7-6(3-1)8-5-9-7;8*1-2/h1-4,9-10H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4,8-9H,5H2;3*1-4,8H,5H2;1-4H,5H2;8*1-2H3
InChIKeyODLSZDRHKHHNMA-UHFFFAOYSA-N
MW1252.81 g/mol
LogP20.77
Rot. Bonds

About 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline

1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline (PubChem CID 159962116) has the molecular formula C75H109N7O7S and a molecular weight of 1252.81 g/mol. Its IUPAC name is 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline
PubChem CID159962116
Molecular FormulaC75H109N7O7S
Molecular Weight1252.81 g/mol
Exact Mass1251.81
IUPAC Name1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C8H10N2.C8H8O2.C8H8O.C7H8N2.2C7H7NO.C7H7NS.C7H6O2.8C2H6/c2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-7-6(3-1)8-5-9-7;8*1-2/h1-4,9-10H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4,8-9H,5H2;3*1-4,8H,5H2;1-4H,5H2;8*1-2H3
InChIKeyODLSZDRHKHHNMA-UHFFFAOYSA-N
XLogP20.77
TPSA148.82 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.81
LogP ≤ 520.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline with MolForge

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Related Compounds

1,3-benzodioxole;2,3-dihydro-1-benzofuran;bis(2-methylpropane)
CID 158598846
2,3-dihydro-1-benzofuran;ethane
CID 54441538
2,3-dihydro-1-benzofuran;ethane;propane
CID 91022099
bromomethane;2,3-dihydro-1-benzofuran
CID 69259048
2,3-dihydro-1,3-benzothiazole;ethene
CID 143195772
2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1H-isoindole
CID 69347207
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 157468410
2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 590763
2,3-dihydro-1,3-benzoxazole;1,3-oxazolidine
CID 146450915
1,4-benzodioxin-3-one;4H-benzo[g][1,4]benzoxazin-3-one;4H-1,4-benzothiazin-3-one;1,3-benzoxathiole;4H-1,4-benzoxazine-3-thione;4H-1,4-benzoxazin-3-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,2-benzoxazole);2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;3,4-dihydrochromen-2-one;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;3,4-dihydro-2H-isoquinolin-1-one;3,4-dihydro-1H-quinolin-2-one;5,6-dihydro-4H-thieno[2,3-b]pyrrole;ethane;1H-pyrido[2,3-b][1,4]oxazin-2-one;1,2,3,4-tetrahydroquinoxaline
CID 162235121
CID 163793293
CID 163793293
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide;3,4-dihydro-2H-thiochromene 1,1-dioxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 159126245

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline (CID 159962116) is 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline is CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline?
The InChIKey is ODLSZDRHKHHNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2.C8H8O2.C8H8O.C7H8N2.2C7H7NO.C7H7NS.C7H6O2.8C2H6/c2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;5*1-2-4-7-6(3-1)8-5-9-7;8*1-2/h1-4,9-10H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4,8-9H,5H2;3*1-4,8H,5H2;1-4H,5H2;8*1-2H3.
What are the key properties of 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline?
1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline has a molecular weight of 1252.81 g/mol, XLogP of 20.77, 0 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzothiazole;bis(2,3-dihydro-1,3-benzoxazole);ethane;1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 159962116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).