1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C95H105N5O8 — CID 161136648

About 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 161136648) has the molecular formula C95H105N5O8 and a molecular weight of 1444.91 g/mol. Its IUPAC name is 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• PubChem CID: 161136648
• Molecular Formula: C95H105N5O8
• Molecular Weight: 1444.91 g/mol
• Exact Mass: 1443.80
• IUPAC Name: 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
• SMILES: C.O=C1CCc2ccccc2N1.O=C1Cc2ccccc2N1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H12.C9H9NO.2C9H11N.C9H10O.C9H10.C8H7NO.C8H9N.C8H8O2.C8H8O.C7H6O2.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;/h1-2,5-6H,3-4,7-8H2;1-4H,5-6H2,(H,10,11);1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5H2;1H4
• InChIKey: UMWRFJVRWKTGOP-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 149.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.91
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 161136648) is 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is C.O=C1CCc2ccccc2N1.O=C1Cc2ccccc2N1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.

What is the InChIKey of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

The InChIKey is UMWRFJVRWKTGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H9NO.2C9H11N.C9H10O.C9H10.C8H7NO.C8H9N.C8H8O2.C8H8O.C7H6O2.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;/h1-2,5-6H,3-4,7-8H2;1-4H,5-6H2,(H,10,11);1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5H2;1H4.

What are the key properties of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?

1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 1444.91 g/mol, XLogP of 19.67, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;methane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 161136648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).