[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate

C16H17NO5 — CID 98513144

IUPAC[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CC[C@@H]2CCC[C@@H]1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO5/c18-15-10-2-1-3-13(15)14(9-6-10)22-16(19)11-4-7-12(8-5-11)17(20)21/h4-5,7-8,10,13-14H,1-3,6,9H2/t10-,13-,14+/m0/s1
InChIKeyNAJGMLORGKZFRW-LEWSCRJBSA-N
MW303.31 g/mol
LogP2.90
Rot. Bonds3

About [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate

[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate (PubChem CID 98513144) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
PubChem CID98513144
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CC[C@@H]2CCC[C@@H]1C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO5/c18-15-10-2-1-3-13(15)14(9-6-10)22-16(19)11-4-7-12(8-5-11)17(20)21/h4-5,7-8,10,13-14H,1-3,6,9H2/t10-,13-,14+/m0/s1
InChIKeyNAJGMLORGKZFRW-LEWSCRJBSA-N
XLogP2.90
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

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(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
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[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate
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[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate?
The IUPAC name of [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate (CID 98513144) is [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate is O=C(O[C@@H]1CC[C@@H]2CCC[C@@H]1C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate?
The InChIKey is NAJGMLORGKZFRW-LEWSCRJBSA-N. The full InChI is InChI=1S/C16H17NO5/c18-15-10-2-1-3-13(15)14(9-6-10)22-16(19)11-4-7-12(8-5-11)17(20)21/h4-5,7-8,10,13-14H,1-3,6,9H2/t10-,13-,14+/m0/s1.
What are the key properties of [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate?
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate has a molecular weight of 303.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate is sourced from PubChem (CID 98513144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).