2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran

C13H17NO3 — CID 19078569

IUPAC2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1C)OC(C)(C)C2
InChIInChI=1S/C13H17NO3/c1-7-8(2)10-6-13(4,5)17-12(10)11(9(7)3)14(15)16/h6H2,1-5H3
InChIKeyWIRMVLYLMLAZRB-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.23
Rot. Bonds1

About 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran

2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran (PubChem CID 19078569) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran
PubChem CID19078569
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1C)OC(C)(C)C2
InChIInChI=1S/C13H17NO3/c1-7-8(2)10-6-13(4,5)17-12(10)11(9(7)3)14(15)16/h6H2,1-5H3
InChIKeyWIRMVLYLMLAZRB-UHFFFAOYSA-N
XLogP3.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.23
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 2,2,4,5,6-pentamethyl-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

Related Compounds

2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine
CID 10752288
2,2,4-Trimethyl-7-nitro-2,3-dihydro-1-benzofuran
CID 3555313
2,2,6-trimethyl-7-nitro-3H-1-benzofuran
CID 10727018
2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran
CID 10826401
N,N-dimethyl-2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethanamine
CID 10827498
2,2,4,6-tetramethyl-3H-1-benzofuran-7-amine
CID 10932259
5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran
CID 10978052
2,2,5,7-Tetramethyl-8-nitro-3,4-dihydrochromen-6-ol
CID 11622954
2,3-Dihydro-2,4-dimethyl-7-nitrobenzofuran
CID 13575668
2-Ethyl-4-methyl-7-nitro-2,3-dihydro-1-benzofuran
CID 13575678
2,2,4,6-tetramethyl-3H-1-benzofuran-7-amine;hydrochloride
CID 18985091
7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran
CID 18985095

Frequently Asked Questions

What is the IUPAC name of 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran?
The IUPAC name of 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran (CID 19078569) is 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran.
What is the SMILES notation for 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran?
The canonical SMILES for 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran is Cc1c(C)c2c(c([N+](=O)[O-])c1C)OC(C)(C)C2.
What is the InChIKey of 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran?
The InChIKey is WIRMVLYLMLAZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-8(2)10-6-13(4,5)17-12(10)11(9(7)3)14(15)16/h6H2,1-5H3.
What are the key properties of 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran?
2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran has a molecular weight of 235.28 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5,6-pentamethyl-7-nitro-3H-1-benzofuran is sourced from PubChem (CID 19078569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).