4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one

C19H23N3O4 — CID 3903835

IUPAC4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C2(CCCCC2)O1
InChIInChI=1S/C19H23N3O4/c23-18-14-17(19(26-18)8-2-1-3-9-19)21-12-10-20(11-13-21)15-4-6-16(7-5-15)22(24)25/h4-7,14H,1-3,8-13H2
InChIKeyYDLZFUCLGUBXIU-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.86
Rot. Bonds3

About 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one

4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 3903835) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID3903835
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C2(CCCCC2)O1
InChIInChI=1S/C19H23N3O4/c23-18-14-17(19(26-18)8-2-1-3-9-19)21-12-10-20(11-13-21)15-4-6-16(7-5-15)22(24)25/h4-7,14H,1-3,8-13H2
InChIKeyYDLZFUCLGUBXIU-UHFFFAOYSA-N
XLogP2.86
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one (CID 3903835) is 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one is O=C1C=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C2(CCCCC2)O1.
What is the InChIKey of 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is YDLZFUCLGUBXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-18-14-17(19(26-18)8-2-1-3-9-19)21-12-10-20(11-13-21)15-4-6-16(7-5-15)22(24)25/h4-7,14H,1-3,8-13H2.
What are the key properties of 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one?
4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 357.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 3903835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).