1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C120H130N4O6S — CID 158589196

About 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 158589196) has the molecular formula C120H130N4O6S and a molecular weight of 1756.45 g/mol. Its IUPAC name is 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• PubChem CID: 158589196
• Molecular Formula: C120H130N4O6S
• Molecular Weight: 1756.45 g/mol
• Exact Mass: 1754.97
• IUPAC Name: 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• SMILES: C.C1=COc2ccccc2O1.C1=Cc2ccccc2C1.C1=Cc2ccccc2CC1.C1=Cc2ccccc2CCC1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2CC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H14.C11H12.C10H12.C10H10.C9H11N.C9H9N.C9H8O.C9H10.C9H8.C8H9NO.C8H9NS.C8H8O2.C8H6O2.CH4/c2*1-2-6-10-8-4-5-9-11(10)7-3-1;2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)9-5-6-10-8;/h4-5,8-9H,1-3,6-7H2;2,4-6,8-9H,1,3,7H2;1-2,5-6H,3-4,7-8H2;1-3,5-7H,4,8H2;1-2,4,6,10H,3,5,7H2;2-3,5-7H,1,4H2;1-6H,7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;2*1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1H4
• InChIKey: HUFPEVGUZMHESQ-UHFFFAOYSA-N
• XLogP: 29.53
• TPSA: 104.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.45
LogP ≤ 5	29.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 158589196) is 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is C.C1=COc2ccccc2O1.C1=Cc2ccccc2C1.C1=Cc2ccccc2CC1.C1=Cc2ccccc2CCC1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2CC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)OCCO2.

What is the InChIKey of 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The InChIKey is HUFPEVGUZMHESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C11H12.C10H12.C10H10.C9H11N.C9H9N.C9H8O.C9H10.C9H8.C8H9NO.C8H9NS.C8H8O2.C8H6O2.CH4/c2*1-2-6-10-8-4-5-9-11(10)7-3-1;2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)9-5-6-10-8;/h4-5,8-9H,1-3,6-7H2;2,4-6,8-9H,1,3,7H2;1-2,5-6H,3-4,7-8H2;1-3,5-7H,4,8H2;1-2,4,6,10H,3,5,7H2;2-3,5-7H,1,4H2;1-6H,7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;2*1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1H4.

What are the key properties of 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 1756.45 g/mol, XLogP of 29.53, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-benzodioxine;2H-chromene;8,9-dihydro-7H-benzo[7]annulene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;5,6-dihydroquinoline;1H-indene;methane;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158589196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).