(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate

C16H17NO5 — CID 15183755

IUPAC(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
SMILESO=C(OC1CCC2(CCCC2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO5/c18-14-13(7-10-16(14)8-1-2-9-16)22-15(19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,1-2,7-10H2
InChIKeyNAXZRSNWNDKFDD-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.04
Rot. Bonds3

About (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate

(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate (PubChem CID 15183755) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
PubChem CID15183755
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
SMILESO=C(OC1CCC2(CCCC2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO5/c18-14-13(7-10-16(14)8-1-2-9-16)22-15(19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,1-2,7-10H2
InChIKeyNAXZRSNWNDKFDD-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate
CID 100895315
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate
CID 98555221
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372

Frequently Asked Questions

What is the IUPAC name of (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate?
The IUPAC name of (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate (CID 15183755) is (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate.
What is the SMILES notation for (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate?
The canonical SMILES for (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate is O=C(OC1CCC2(CCCC2)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate?
The InChIKey is NAXZRSNWNDKFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-14-13(7-10-16(14)8-1-2-9-16)22-15(19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,1-2,7-10H2.
What are the key properties of (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate?
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate has a molecular weight of 303.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate is sourced from PubChem (CID 15183755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).