6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C15H16N2O5 — CID 119175382

IUPAC6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H16N2O5/c18-13(10-3-1-2-4-12(10)17(21)22)16-7-5-15(6-8-16)9-11(15)14(19)20/h1-4,11H,5-9H2,(H,19,20)
InChIKeyXRGVYRXROJMABS-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.92
Rot. Bonds3

About 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175382) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175382
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H16N2O5/c18-13(10-3-1-2-4-12(10)17(21)22)16-7-5-15(6-8-16)9-11(15)14(19)20/h1-4,11H,5-9H2,(H,19,20)
InChIKeyXRGVYRXROJMABS-UHFFFAOYSA-N
XLogP1.92
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175545
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146682
(4-hydroxyiminopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 24697162
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175001
6-[2-(propylsulfonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514603
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175382) is 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)c1ccccc1[N+](=O)[O-])CC2.
What is the InChIKey of 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is XRGVYRXROJMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-13(10-3-1-2-4-12(10)17(21)22)16-7-5-15(6-8-16)9-11(15)14(19)20/h1-4,11H,5-9H2,(H,19,20).
What are the key properties of 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).