2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine

C15H14N2O4 — CID 3941056

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine
SMILESCC1(C)Cc2cccc(Oc3ncccc3[N+](=O)[O-])c2O1
InChIInChI=1S/C15H14N2O4/c1-15(2)9-10-5-3-7-12(13(10)21-15)20-14-11(17(18)19)6-4-8-16-14/h3-8H,9H2,1-2H3
InChIKeyZDEYFOTZNNRHPD-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.50
Rot. Bonds3

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine (PubChem CID 3941056) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine
PubChem CID3941056
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine
SMILESCC1(C)Cc2cccc(Oc3ncccc3[N+](=O)[O-])c2O1
InChIInChI=1S/C15H14N2O4/c1-15(2)9-10-5-3-7-12(13(10)21-15)20-14-11(17(18)19)6-4-8-16-14/h3-8H,9H2,1-2H3
InChIKeyZDEYFOTZNNRHPD-UHFFFAOYSA-N
XLogP3.50
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine (CID 3941056) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine is CC1(C)Cc2cccc(Oc3ncccc3[N+](=O)[O-])c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine?
The InChIKey is ZDEYFOTZNNRHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-15(2)9-10-5-3-7-12(13(10)21-15)20-14-11(17(18)19)6-4-8-16-14/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine has a molecular weight of 286.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-nitropyridine is sourced from PubChem (CID 3941056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).