2,2,6-trimethyl-7-nitro-3H-1-benzofuran

C11H13NO3 — CID 10727018

IUPAC2,2,6-trimethyl-7-nitro-3H-1-benzofuran
SMILESCc1ccc2c(c1[N+](=O)[O-])OC(C)(C)C2
InChIInChI=1S/C11H13NO3/c1-7-4-5-8-6-11(2,3)15-10(8)9(7)12(13)14/h4-5H,6H2,1-3H3
InChIKeyBLPQGOWVTYIGHA-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.62
Rot. Bonds1

About 2,2,6-trimethyl-7-nitro-3H-1-benzofuran

2,2,6-trimethyl-7-nitro-3H-1-benzofuran (PubChem CID 10727018) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2,2,6-trimethyl-7-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name2,2,6-trimethyl-7-nitro-3H-1-benzofuran
PubChem CID10727018
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2,2,6-trimethyl-7-nitro-3H-1-benzofuran
SMILESCc1ccc2c(c1[N+](=O)[O-])OC(C)(C)C2
InChIInChI=1S/C11H13NO3/c1-7-4-5-8-6-11(2,3)15-10(8)9(7)12(13)14/h4-5H,6H2,1-3H3
InChIKeyBLPQGOWVTYIGHA-UHFFFAOYSA-N
XLogP2.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,6-trimethyl-7-nitro-3H-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-7-nitro-3H-1-benzofuran?
The IUPAC name of 2,2,6-trimethyl-7-nitro-3H-1-benzofuran (CID 10727018) is 2,2,6-trimethyl-7-nitro-3H-1-benzofuran.
What is the SMILES notation for 2,2,6-trimethyl-7-nitro-3H-1-benzofuran?
The canonical SMILES for 2,2,6-trimethyl-7-nitro-3H-1-benzofuran is Cc1ccc2c(c1[N+](=O)[O-])OC(C)(C)C2.
What is the InChIKey of 2,2,6-trimethyl-7-nitro-3H-1-benzofuran?
The InChIKey is BLPQGOWVTYIGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-4-5-8-6-11(2,3)15-10(8)9(7)12(13)14/h4-5H,6H2,1-3H3.
What are the key properties of 2,2,6-trimethyl-7-nitro-3H-1-benzofuran?
2,2,6-trimethyl-7-nitro-3H-1-benzofuran has a molecular weight of 207.23 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-7-nitro-3H-1-benzofuran is sourced from PubChem (CID 10727018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).