3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

C20H18N3O6- — CID 58989087

IUPAC3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESCC1=C(/N=N/C2=C([O-])OC3(CCCCC3)OC2=O)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H19N3O6/c1-12-14(17(25)23(16(12)24)13-8-4-2-5-9-13)21-22-15-18(26)28-20(29-19(15)27)10-6-3-7-11-20/h2,4-5,8-9,26H,3,6-7,10-11H2,1H3/p-1/b22-21+
InChIKeySEYMYNPCJQPTOP-QURGRASLSA-M
MW396.38 g/mol
LogP2.05
Rot. Bonds3

About 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (PubChem CID 58989087) has the molecular formula C20H18N3O6- and a molecular weight of 396.38 g/mol. Its IUPAC name is 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.

Molecular Properties

Compound Name3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
PubChem CID58989087
Molecular FormulaC20H18N3O6-
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESCC1=C(/N=N/C2=C([O-])OC3(CCCCC3)OC2=O)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H19N3O6/c1-12-14(17(25)23(16(12)24)13-8-4-2-5-9-13)21-22-15-18(26)28-20(29-19(15)27)10-6-3-7-11-20/h2,4-5,8-9,26H,3,6-7,10-11H2,1H3/p-1/b22-21+
InChIKeySEYMYNPCJQPTOP-QURGRASLSA-M
XLogP2.05
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The IUPAC name of 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (CID 58989087) is 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.
What is the SMILES notation for 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The canonical SMILES for 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is CC1=C(/N=N/C2=C([O-])OC3(CCCCC3)OC2=O)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The InChIKey is SEYMYNPCJQPTOP-QURGRASLSA-M. The full InChI is InChI=1S/C20H19N3O6/c1-12-14(17(25)23(16(12)24)13-8-4-2-5-9-13)21-22-15-18(26)28-20(29-19(15)27)10-6-3-7-11-20/h2,4-5,8-9,26H,3,6-7,10-11H2,1H3/p-1/b22-21+.
What are the key properties of 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate has a molecular weight of 396.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2,5-dioxo-1-phenylpyrrol-3-yl)diazenyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is sourced from PubChem (CID 58989087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).