6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one

C17H19NO4 — CID 141214395

IUPAC6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19NO4/c1-10-4-6-11(7-5-10)14-15-12(19)8-17(2,3)9-13(15)22-16(14)18(20)21/h4-7,14,16H,8-9H2,1-3H3
InChIKeyOSVXXJMLWADFII-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.35
Rot. Bonds2

About 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one

6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 141214395) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID141214395
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19NO4/c1-10-4-6-11(7-5-10)14-15-12(19)8-17(2,3)9-13(15)22-16(14)18(20)21/h4-7,14,16H,8-9H2,1-3H3
InChIKeyOSVXXJMLWADFII-UHFFFAOYSA-N
XLogP3.35
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 141214395) is 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)OC2[N+](=O)[O-])cc1.
What is the InChIKey of 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is OSVXXJMLWADFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-4-6-11(7-5-10)14-15-12(19)8-17(2,3)9-13(15)22-16(14)18(20)21/h4-7,14,16H,8-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 301.34 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(4-methylphenyl)-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 141214395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).