3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C16H16N4O2 — CID 122193505

IUPAC3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESO=[N+]([O-])c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C16H16N4O2/c21-20(22)15-3-1-11(2-4-15)12-5-16(8-17-7-12)19-9-13-6-14(10-19)18-13/h1-5,7-8,13-14,18H,6,9-10H2
InChIKeyFCVHZQSVBJVOGZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.21
Rot. Bonds3

About 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 122193505) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID122193505
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESO=[N+]([O-])c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C16H16N4O2/c21-20(22)15-3-1-11(2-4-15)12-5-16(8-17-7-12)19-9-13-6-14(10-19)18-13/h1-5,7-8,13-14,18H,6,9-10H2
InChIKeyFCVHZQSVBJVOGZ-UHFFFAOYSA-N
XLogP2.21
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.21
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-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 122193505) is 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is O=[N+]([O-])c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1.
What is the InChIKey of 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is FCVHZQSVBJVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c21-20(22)15-3-1-11(2-4-15)12-5-16(8-17-7-12)19-9-13-6-14(10-19)18-13/h1-5,7-8,13-14,18H,6,9-10H2.
What are the key properties of 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 296.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 122193505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).