2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran

C11H13NO3 — CID 59127239

IUPAC2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
SMILESCCC1Cc2c(ccc([N+](=O)[O-])c2C)O1
InChIInChI=1S/C11H13NO3/c1-3-8-6-9-7(2)10(12(13)14)4-5-11(9)15-8/h4-5,8H,3,6H2,1-2H3
InChIKeyGILDALLHVGHWDR-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.62
Rot. Bonds2

About 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran

2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran (PubChem CID 59127239) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
PubChem CID59127239
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
SMILESCCC1Cc2c(ccc([N+](=O)[O-])c2C)O1
InChIInChI=1S/C11H13NO3/c1-3-8-6-9-7(2)10(12(13)14)4-5-11(9)15-8/h4-5,8H,3,6H2,1-2H3
InChIKeyGILDALLHVGHWDR-UHFFFAOYSA-N
XLogP2.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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'}

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Related Compounds

2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
CID 160872300
[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 59456460
2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde
CID 21362760
N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine
CID 156707891
6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 25228201
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161
6-bromo-2-methyl-3-nitrophenol
CID 130927076
N,2,6-trimethyl-3-nitroaniline
CID 126991962
1-(fluoromethyl)-2,3-dimethyl-4-nitrobenzene
CID 118819005
2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene
CID 162256850
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran (CID 59127239) is 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran is CCC1Cc2c(ccc([N+](=O)[O-])c2C)O1.
What is the InChIKey of 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran?
The InChIKey is GILDALLHVGHWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-8-6-9-7(2)10(12(13)14)4-5-11(9)15-8/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran?
2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran has a molecular weight of 207.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 59127239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).