benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline

C69H95FN4O5 — CID 159232150

IUPACbenzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CF.Cc1ccccn1.O=c1[nH]c2ccccc2o1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccccc1.c1ccccc1.c1ccncc1
InChIInChI=1S/C9H7N.C8H8O.C7H5NO2.C7H6O2.C6H7N.2C6H6.C5H5N.7C2H6.CH3F/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-7-6;3*1-2-4-6-5-3-1;8*1-2/h1-7H;1-4H,5-6H2;1-4H,(H,8,9);1-4H,5H2;2-5H,1H3;2*1-6H;1-5H;7*1-2H3;1H3
InChIKeyKTAQVGWJTUWTAS-UHFFFAOYSA-N
MW1079.54 g/mol
LogP20.01
Rot. Bonds

About benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline

benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline (PubChem CID 159232150) has the molecular formula C69H95FN4O5 and a molecular weight of 1079.54 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline
PubChem CID159232150
Molecular FormulaC69H95FN4O5
Molecular Weight1079.54 g/mol
Exact Mass1078.73
IUPAC Namebenzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CF.Cc1ccccn1.O=c1[nH]c2ccccc2o1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccccc1.c1ccccc1.c1ccncc1
InChIInChI=1S/C9H7N.C8H8O.C7H5NO2.C7H6O2.C6H7N.2C6H6.C5H5N.7C2H6.CH3F/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-7-6;3*1-2-4-6-5-3-1;8*1-2/h1-7H;1-4H,5-6H2;1-4H,(H,8,9);1-4H,5H2;2-5H,1H3;2*1-6H;1-5H;7*1-2H3;1H3
InChIKeyKTAQVGWJTUWTAS-UHFFFAOYSA-N
XLogP20.01
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.54
LogP ≤ 520.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline?
The IUPAC name of benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline (CID 159232150) is benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline.
What is the SMILES notation for benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline?
The canonical SMILES for benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline is CC.CC.CC.CC.CC.CC.CC.CF.Cc1ccccn1.O=c1[nH]c2ccccc2o1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccccc1.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline?
The InChIKey is KTAQVGWJTUWTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H8O.C7H5NO2.C7H6O2.C6H7N.2C6H6.C5H5N.7C2H6.CH3F/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-7-6;3*1-2-4-6-5-3-1;8*1-2/h1-7H;1-4H,5-6H2;1-4H,(H,8,9);1-4H,5H2;2-5H,1H3;2*1-6H;1-5H;7*1-2H3;1H3.
What are the key properties of benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline?
benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline has a molecular weight of 1079.54 g/mol, XLogP of 20.01, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;ethane;fluoromethane;2-methylpyridine;pyridine;quinoline is sourced from PubChem (CID 159232150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).