2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline

C12H15N3O3 — CID 166046460

IUPAC2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline
SMILESNc1cccc(N2C3CCC2COC3)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c13-10-2-1-3-11(12(10)15(16)17)14-8-4-5-9(14)7-18-6-8/h1-3,8-9H,4-7,13H2
InChIKeyRIJNSFPRGSATJC-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.54
Rot. Bonds2

About 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline

2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline (PubChem CID 166046460) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline.

Molecular Properties

Compound Name2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline
PubChem CID166046460
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline
SMILESNc1cccc(N2C3CCC2COC3)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c13-10-2-1-3-11(12(10)15(16)17)14-8-4-5-9(14)7-18-6-8/h1-3,8-9H,4-7,13H2
InChIKeyRIJNSFPRGSATJC-UHFFFAOYSA-N
XLogP1.54
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline?
The IUPAC name of 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline (CID 166046460) is 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline.
What is the SMILES notation for 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline?
The canonical SMILES for 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline is Nc1cccc(N2C3CCC2COC3)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline?
The InChIKey is RIJNSFPRGSATJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-10-2-1-3-11(12(10)15(16)17)14-8-4-5-9(14)7-18-6-8/h1-3,8-9H,4-7,13H2.
What are the key properties of 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline?
2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline has a molecular weight of 249.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)aniline is sourced from PubChem (CID 166046460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).