3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran

C15H13NO4 — CID 14307134

IUPAC3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran
SMILESCC1COc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C15H13NO4/c1-10-9-19-15-8-13(6-7-14(10)15)20-12-4-2-11(3-5-12)16(17)18/h2-8,10H,9H2,1H3
InChIKeyWQQNLDTUKMIPED-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.88
Rot. Bonds3

About 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran

3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran (PubChem CID 14307134) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran
PubChem CID14307134
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran
SMILESCC1COc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C15H13NO4/c1-10-9-19-15-8-13(6-7-14(10)15)20-12-4-2-11(3-5-12)16(17)18/h2-8,10H,9H2,1H3
InChIKeyWQQNLDTUKMIPED-UHFFFAOYSA-N
XLogP3.88
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran (CID 14307134) is 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran is CC1COc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran?
The InChIKey is WQQNLDTUKMIPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-9-19-15-8-13(6-7-14(10)15)20-12-4-2-11(3-5-12)16(17)18/h2-8,10H,9H2,1H3.
What are the key properties of 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran?
3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran has a molecular weight of 271.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 14307134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).