3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine

C14H18N2O4 — CID 129284144

IUPAC3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OC3CCNC3)cc2O1
InChIInChI=1S/C14H18N2O4/c1-14(2)7-9-5-11(16(17)18)13(6-12(9)20-14)19-10-3-4-15-8-10/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyZKMXCGHOQWQRHF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.05
Rot. Bonds3

About 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine

3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine (PubChem CID 129284144) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine.

Molecular Properties

Compound Name3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
PubChem CID129284144
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OC3CCNC3)cc2O1
InChIInChI=1S/C14H18N2O4/c1-14(2)7-9-5-11(16(17)18)13(6-12(9)20-14)19-10-3-4-15-8-10/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyZKMXCGHOQWQRHF-UHFFFAOYSA-N
XLogP2.05
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
The IUPAC name of 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine (CID 129284144) is 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine.
What is the SMILES notation for 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
The canonical SMILES for 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine is CC1(C)Cc2cc([N+](=O)[O-])c(OC3CCNC3)cc2O1.
What is the InChIKey of 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
The InChIKey is ZKMXCGHOQWQRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2)7-9-5-11(16(17)18)13(6-12(9)20-14)19-10-3-4-15-8-10/h5-6,10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine has a molecular weight of 278.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine is sourced from PubChem (CID 129284144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).