7-(4-nitrophenyl)spiro[3.5]nonan-2-one

C15H17NO3 — CID 176741936

IUPAC7-(4-nitrophenyl)spiro[3.5]nonan-2-one
SMILESO=C1CC2(CCC(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C15H17NO3/c17-14-9-15(10-14)7-5-12(6-8-15)11-1-3-13(4-2-11)16(18)19/h1-4,12H,5-10H2
InChIKeyOOULLRFOZCYXTO-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.60
Rot. Bonds2

About 7-(4-nitrophenyl)spiro[3.5]nonan-2-one

7-(4-nitrophenyl)spiro[3.5]nonan-2-one (PubChem CID 176741936) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 7-(4-nitrophenyl)spiro[3.5]nonan-2-one.

Molecular Properties

Compound Name7-(4-nitrophenyl)spiro[3.5]nonan-2-one
PubChem CID176741936
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name7-(4-nitrophenyl)spiro[3.5]nonan-2-one
SMILESO=C1CC2(CCC(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C15H17NO3/c17-14-9-15(10-14)7-5-12(6-8-15)11-1-3-13(4-2-11)16(18)19/h1-4,12H,5-10H2
InChIKeyOOULLRFOZCYXTO-UHFFFAOYSA-N
XLogP3.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid
CID 21233500
(4-nitrophenyl)thallium
CID 88798953
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)spiro[3.5]nonan-2-one?
The IUPAC name of 7-(4-nitrophenyl)spiro[3.5]nonan-2-one (CID 176741936) is 7-(4-nitrophenyl)spiro[3.5]nonan-2-one.
What is the SMILES notation for 7-(4-nitrophenyl)spiro[3.5]nonan-2-one?
The canonical SMILES for 7-(4-nitrophenyl)spiro[3.5]nonan-2-one is O=C1CC2(CCC(c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of 7-(4-nitrophenyl)spiro[3.5]nonan-2-one?
The InChIKey is OOULLRFOZCYXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14-9-15(10-14)7-5-12(6-8-15)11-1-3-13(4-2-11)16(18)19/h1-4,12H,5-10H2.
What are the key properties of 7-(4-nitrophenyl)spiro[3.5]nonan-2-one?
7-(4-nitrophenyl)spiro[3.5]nonan-2-one has a molecular weight of 259.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)spiro[3.5]nonan-2-one is sourced from PubChem (CID 176741936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).