2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C13H17N3O3 — CID 67511428

IUPAC2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CC3CC2CN3CCO)cc1
InChIInChI=1S/C13H17N3O3/c17-6-5-14-8-13-7-12(14)9-15(13)10-1-3-11(4-2-10)16(18)19/h1-4,12-13,17H,5-9H2
InChIKeyKBOAVHFNLPSHGM-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.85
Rot. Bonds4

About 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 67511428) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID67511428
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CC3CC2CN3CCO)cc1
InChIInChI=1S/C13H17N3O3/c17-6-5-14-8-13-7-12(14)9-15(13)10-1-3-11(4-2-10)16(18)19/h1-4,12-13,17H,5-9H2
InChIKeyKBOAVHFNLPSHGM-UHFFFAOYSA-N
XLogP0.85
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.85
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 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 67511428) is 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is O=[N+]([O-])c1ccc(N2CC3CC2CN3CCO)cc1.
What is the InChIKey of 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is KBOAVHFNLPSHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-6-5-14-8-13-7-12(14)9-15(13)10-1-3-11(4-2-10)16(18)19/h1-4,12-13,17H,5-9H2.
What are the key properties of 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 263.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 67511428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).