1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone

C15H18N2O4 — CID 104613648

IUPAC1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2C3CCC2CC(O)C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-9(18)14-8-12(4-5-15(14)17(20)21)16-10-2-3-11(16)7-13(19)6-10/h4-5,8,10-11,13,19H,2-3,6-7H2,1H3
InChIKeyZTMBIXIQXMMEDM-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.29
Rot. Bonds3

About 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone

1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone (PubChem CID 104613648) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
PubChem CID104613648
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2C3CCC2CC(O)C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-9(18)14-8-12(4-5-15(14)17(20)21)16-10-2-3-11(16)7-13(19)6-10/h4-5,8,10-11,13,19H,2-3,6-7H2,1H3
InChIKeyZTMBIXIQXMMEDM-UHFFFAOYSA-N
XLogP2.29
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.29
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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Related Compounds

8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 106494482
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone
CID 104613728
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone (CID 104613648) is 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(N2C3CCC2CC(O)C3)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone?
The InChIKey is ZTMBIXIQXMMEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(18)14-8-12(4-5-15(14)17(20)21)16-10-2-3-11(16)7-13(19)6-10/h4-5,8,10-11,13,19H,2-3,6-7H2,1H3.
What are the key properties of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone?
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone has a molecular weight of 290.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).