3-nitro-5-(oxetan-3-yloxy)aniline

C9H10N2O4 — CID 102608859

IUPAC3-nitro-5-(oxetan-3-yloxy)aniline
SMILESNc1cc(OC2COC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c10-6-1-7(11(12)13)3-8(2-6)15-9-4-14-5-9/h1-3,9H,4-5,10H2
InChIKeyHJDCHGLVHMCZJU-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.95
Rot. Bonds3

About 3-nitro-5-(oxetan-3-yloxy)aniline

3-nitro-5-(oxetan-3-yloxy)aniline (PubChem CID 102608859) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-nitro-5-(oxetan-3-yloxy)aniline.

Molecular Properties

Compound Name3-nitro-5-(oxetan-3-yloxy)aniline
PubChem CID102608859
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-nitro-5-(oxetan-3-yloxy)aniline
SMILESNc1cc(OC2COC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c10-6-1-7(11(12)13)3-8(2-6)15-9-4-14-5-9/h1-3,9H,4-5,10H2
InChIKeyHJDCHGLVHMCZJU-UHFFFAOYSA-N
XLogP0.95
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.95
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 3-nitro-5-(oxetan-3-yloxy)aniline?
The IUPAC name of 3-nitro-5-(oxetan-3-yloxy)aniline (CID 102608859) is 3-nitro-5-(oxetan-3-yloxy)aniline.
What is the SMILES notation for 3-nitro-5-(oxetan-3-yloxy)aniline?
The canonical SMILES for 3-nitro-5-(oxetan-3-yloxy)aniline is Nc1cc(OC2COC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(oxetan-3-yloxy)aniline?
The InChIKey is HJDCHGLVHMCZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-6-1-7(11(12)13)3-8(2-6)15-9-4-14-5-9/h1-3,9H,4-5,10H2.
What are the key properties of 3-nitro-5-(oxetan-3-yloxy)aniline?
3-nitro-5-(oxetan-3-yloxy)aniline has a molecular weight of 210.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(oxetan-3-yloxy)aniline is sourced from PubChem (CID 102608859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).