1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane

C80H101N5O7S — CID 159364160

IUPAC1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane
SMILESC.C.C.C.C.C.C.C.C1=COc2ccccc2O1.C1=Cc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2C1.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O.C9H8.C8H9NO.C8H9NS.C8H7N.C8H9N.C8H6O2.C7H7NO.C7H6O2.8CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;;;;;;;;/h1-6H,7H2;1-6H,7H2;2*1-4,9H,5-6H2;1-2,4-6H,3H2;1-4,9H,5-6H2;1-6H;1-4,8H,5H2;1-4H,5H2;8*1H4
InChIKeyLIXLFTWVRRRBLS-UHFFFAOYSA-N
MW1276.78 g/mol
LogP21.23
Rot. Bonds

About 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane

1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane (PubChem CID 159364160) has the molecular formula C80H101N5O7S and a molecular weight of 1276.78 g/mol. Its IUPAC name is 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane.

Molecular Properties

Compound Name1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane
PubChem CID159364160
Molecular FormulaC80H101N5O7S
Molecular Weight1276.78 g/mol
Exact Mass1275.74
IUPAC Name1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane
SMILESC.C.C.C.C.C.C.C.C1=COc2ccccc2O1.C1=Cc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2C1.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O.C9H8.C8H9NO.C8H9NS.C8H7N.C8H9N.C8H6O2.C7H7NO.C7H6O2.8CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;;;;;;;;/h1-6H,7H2;1-6H,7H2;2*1-4,9H,5-6H2;1-2,4-6H,3H2;1-4,9H,5-6H2;1-6H;1-4,8H,5H2;1-4H,5H2;8*1H4
InChIKeyLIXLFTWVRRRBLS-UHFFFAOYSA-N
XLogP21.23
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.78
LogP ≤ 521.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane?
The IUPAC name of 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane (CID 159364160) is 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane.
What is the SMILES notation for 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane?
The canonical SMILES for 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane is C.C.C.C.C.C.C.C.C1=COc2ccccc2O1.C1=Cc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2C1.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane?
The InChIKey is LIXLFTWVRRRBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C9H8.C8H9NO.C8H9NS.C8H7N.C8H9N.C8H6O2.C7H7NO.C7H6O2.8CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;;;;;;;;/h1-6H,7H2;1-6H,7H2;2*1-4,9H,5-6H2;1-2,4-6H,3H2;1-4,9H,5-6H2;1-6H;1-4,8H,5H2;1-4H,5H2;8*1H4.
What are the key properties of 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane?
1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane has a molecular weight of 1276.78 g/mol, XLogP of 21.23, 0 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodioxine;1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;1H-indene;methane is sourced from PubChem (CID 159364160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).