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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C84H122N2O6 — CID 158691158

IUPAC1,3-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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12.C9H11N.C9H10O.C9H10.C8H9N.C8H8O2.C8H8O.C7H6O2.8C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;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;8*1-2/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5H2;8*1-2H3
InChIKeyIGJCCOKKPOIVSQ-UHFFFAOYSA-N
MW1255.91 g/mol
LogP23.16
Rot. Bonds

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;ethane;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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 158691158) has the molecular formula C84H122N2O6 and a molecular weight of 1255.91 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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name1,3-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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
PubChem CID158691158
Molecular FormulaC84H122N2O6
Molecular Weight1255.91 g/mol
Exact Mass1254.93
IUPAC Name1,3-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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12.C9H11N.C9H10O.C9H10.C8H9N.C8H8O2.C8H8O.C7H6O2.8C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;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;8*1-2/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5H2;8*1-2H3
InChIKeyIGJCCOKKPOIVSQ-UHFFFAOYSA-N
XLogP23.16
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.91
LogP ≤ 523.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline with MolForge

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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;ethane;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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 158691158) 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;ethane;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;ethane;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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The InChIKey is IGJCCOKKPOIVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H11N.C9H10O.C9H10.C8H9N.C8H8O2.C8H8O.C7H6O2.8C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;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;8*1-2/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5H2;8*1-2H3.
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;ethane;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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 1255.91 g/mol, XLogP of 23.16, 0 rotatable bonds, 2 hydrogen bond donors, and 8 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;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158691158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).