5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran

C10H10N2O6 — CID 4653208

IUPAC5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OC(C)C2
InChIInChI=1S/C10H10N2O6/c1-5-3-6-4-7(17-2)8(11(13)14)9(12(15)16)10(6)18-5/h4-5H,3H2,1-2H3
InChIKeyXXMVBFCCFBFSSJ-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.84
Rot. Bonds3

About 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran

5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran (PubChem CID 4653208) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran
PubChem CID4653208
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OC(C)C2
InChIInChI=1S/C10H10N2O6/c1-5-3-6-4-7(17-2)8(11(13)14)9(12(15)16)10(6)18-5/h4-5H,3H2,1-2H3
InChIKeyXXMVBFCCFBFSSJ-UHFFFAOYSA-N
XLogP1.84
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran (CID 4653208) is 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran is COc1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OC(C)C2.
What is the InChIKey of 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran?
The InChIKey is XXMVBFCCFBFSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-5-3-6-4-7(17-2)8(11(13)14)9(12(15)16)10(6)18-5/h4-5H,3H2,1-2H3.
What are the key properties of 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran?
5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran has a molecular weight of 254.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 4653208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).