4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one

C14H16N2O5S — CID 167471133

IUPAC4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one
SMILESO=C1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C2(CC2)C1
InChIInChI=1S/C14H16N2O5S/c17-13-4-7-15(14(9-13)5-6-14)22(20,21)10-11-2-1-3-12(8-11)16(18)19/h1-3,8H,4-7,9-10H2
InChIKeyRVGCNBLYZWVYRZ-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.62
Rot. Bonds4

About 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one

4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one (PubChem CID 167471133) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one
PubChem CID167471133
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one
SMILESO=C1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C2(CC2)C1
InChIInChI=1S/C14H16N2O5S/c17-13-4-7-15(14(9-13)5-6-14)22(20,21)10-11-2-1-3-12(8-11)16(18)19/h1-3,8H,4-7,9-10H2
InChIKeyRVGCNBLYZWVYRZ-UHFFFAOYSA-N
XLogP1.62
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one?
The IUPAC name of 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one (CID 167471133) is 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one.
What is the SMILES notation for 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one?
The canonical SMILES for 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one is O=C1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C2(CC2)C1.
What is the InChIKey of 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one?
The InChIKey is RVGCNBLYZWVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c17-13-4-7-15(14(9-13)5-6-14)22(20,21)10-11-2-1-3-12(8-11)16(18)19/h1-3,8H,4-7,9-10H2.
What are the key properties of 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one?
4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one has a molecular weight of 324.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one is sourced from PubChem (CID 167471133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).