2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole

C14H16N4O3 — CID 22495800

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(N3CCN4CCC3CC4)nc12
InChIInChI=1S/C14H16N4O3/c19-18(20)11-2-1-3-12-13(11)15-14(21-12)17-9-8-16-6-4-10(17)5-7-16/h1-3,10H,4-9H2
InChIKeyVTXFBCVHQCBHNJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.02
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole (PubChem CID 22495800) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole
PubChem CID22495800
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cccc2oc(N3CCN4CCC3CC4)nc12
InChIInChI=1S/C14H16N4O3/c19-18(20)11-2-1-3-12-13(11)15-14(21-12)17-9-8-16-6-4-10(17)5-7-16/h1-3,10H,4-9H2
InChIKeyVTXFBCVHQCBHNJ-UHFFFAOYSA-N
XLogP2.02
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole (CID 22495800) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole is O=[N+]([O-])c1cccc2oc(N3CCN4CCC3CC4)nc12.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole?
The InChIKey is VTXFBCVHQCBHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-18(20)11-2-1-3-12-13(11)15-14(21-12)17-9-8-16-6-4-10(17)5-7-16/h1-3,10H,4-9H2.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole has a molecular weight of 288.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole is sourced from PubChem (CID 22495800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).