3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one

C75H81N9O9 — CID 161318853

About 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one

3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 161318853) has the molecular formula C75H81N9O9 and a molecular weight of 1252.53 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 161318853
• Molecular Formula: C75H81N9O9
• Molecular Weight: 1252.53 g/mol
• Exact Mass: 1251.62
• IUPAC Name: 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Cc1ccc2c(=O)[nH][nH]c2c1.Cc1ccc2c(=O)[nH]n(C)c2c1.Cc1ccc2c(c1)C(=O)NCC2.Cc1ccc2c(c1)CCC2.Cc1ccc2c(c1)CNC(=O)C2.Cc1ccc2c(c1)N(C)C(=O)NC2.Cc1ccc2c(c1)OC(=O)C2.Cc1ccc2oc(=O)n(C)c2c1
• InChI: InChI=1S/C10H12N2O.2C10H11NO.C10H12.C9H10N2O.C9H9NO2.C9H8O2.C8H8N2O/c1-7-3-4-8-6-11-10(13)12(2)9(8)5-7;1-7-2-3-8-5-10(12)11-6-9(8)4-7;1-7-2-3-8-4-5-11-10(12)9(8)6-7;1-8-5-6-9-3-2-4-10(9)7-8;1-6-3-4-7-8(5-6)11(2)10-9(7)12;1-6-3-4-8-7(5-6)10(2)9(11)12-8;1-6-2-3-7-5-9(10)11-8(7)4-6;1-5-2-3-6-7(4-5)9-10-8(6)11/h3-5H,6H2,1-2H3,(H,11,13);2-4H,5-6H2,1H3,(H,11,12);2-3,6H,4-5H2,1H3,(H,11,12);5-7H,2-4H2,1H3;3-5H,1-2H3,(H,10,12);3-5H,1-2H3;2-4H,5H2,1H3;2-4H,1H3,(H2,9,10,11)
• InChIKey: VJWFZLKTLUXSDM-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 238.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.53
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 161318853) is 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one is Cc1ccc2c(=O)[nH][nH]c2c1.Cc1ccc2c(=O)[nH]n(C)c2c1.Cc1ccc2c(c1)C(=O)NCC2.Cc1ccc2c(c1)CCC2.Cc1ccc2c(c1)CNC(=O)C2.Cc1ccc2c(c1)N(C)C(=O)NC2.Cc1ccc2c(c1)OC(=O)C2.Cc1ccc2oc(=O)n(C)c2c1.

What is the InChIKey of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is VJWFZLKTLUXSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.2C10H11NO.C10H12.C9H10N2O.C9H9NO2.C9H8O2.C8H8N2O/c1-7-3-4-8-6-11-10(13)12(2)9(8)5-7;1-7-2-3-8-5-10(12)11-6-9(8)4-7;1-7-2-3-8-4-5-11-10(12)9(8)6-7;1-8-5-6-9-3-2-4-10(9)7-8;1-6-3-4-7-8(5-6)11(2)10-9(7)12;1-6-3-4-8-7(5-6)10(2)9(11)12-8;1-6-2-3-7-5-9(10)11-8(7)4-6;1-5-2-3-6-7(4-5)9-10-8(6)11/h3-5H,6H2,1-2H3,(H,11,13);2-4H,5-6H2,1H3,(H,11,12);2-3,6H,4-5H2,1H3,(H,11,12);5-7H,2-4H2,1H3;3-5H,1-2H3,(H,10,12);3-5H,1-2H3;2-4H,5H2,1H3;2-4H,1H3,(H2,9,10,11).

What are the key properties of 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one?

3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 1252.53 g/mol, XLogP of 11.82, 0 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;6-methyl-3H-1-benzofuran-2-one;6-methyl-1,2-dihydroindazol-3-one;5-methyl-2,3-dihydro-1H-indene;7-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 161318853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).