4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

C18H22N4O10S — CID 90758217

About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 90758217) has the molecular formula C18H22N4O10S and a molecular weight of 486.46 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
• PubChem CID: 90758217
• Molecular Formula: C18H22N4O10S
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.11
• IUPAC Name: 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
• SMILES: COC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C8H8N2O4S.C8H9NO4.C2H5NO2/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;1-5-2(3)4/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);1H3,(H2,3,4)
• InChIKey: MFKKRFFALJRWHG-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 203.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 90758217) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.

What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is COC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

The InChIKey is MFKKRFFALJRWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S.C8H9NO4.C2H5NO2/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;1-5-2(3)4/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);1H3,(H2,3,4).

What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 486.46 g/mol, XLogP of -0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 90758217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).