2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran

C9H11NO3 — CID 57322728

IUPAC2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran
SMILESCC1CC2=C(C=C([N+](=O)[O-])CC2)O1
InChIInChI=1S/C9H11NO3/c1-6-4-7-2-3-8(10(11)12)5-9(7)13-6/h5-6H,2-4H2,1H3
InChIKeyHMOFJIZLHXHPJQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.00
Rot. Bonds1

About 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran

2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran (PubChem CID 57322728) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran
PubChem CID57322728
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran
SMILESCC1CC2=C(C=C([N+](=O)[O-])CC2)O1
InChIInChI=1S/C9H11NO3/c1-6-4-7-2-3-8(10(11)12)5-9(7)13-6/h5-6H,2-4H2,1H3
InChIKeyHMOFJIZLHXHPJQ-UHFFFAOYSA-N
XLogP2.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran?
The IUPAC name of 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran (CID 57322728) is 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran.
What is the SMILES notation for 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran?
The canonical SMILES for 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran is CC1CC2=C(C=C([N+](=O)[O-])CC2)O1.
What is the InChIKey of 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran?
The InChIKey is HMOFJIZLHXHPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-4-7-2-3-8(10(11)12)5-9(7)13-6/h5-6H,2-4H2,1H3.
What are the key properties of 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran?
2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran has a molecular weight of 181.19 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran is sourced from PubChem (CID 57322728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).