(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate

C12H11N3O9S — CID 123632077

IUPAC(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=NS(=O)(=O)c1cc(O)n(OC(=O)CCCN2C(=O)C=CC2=O)c1O
InChIInChI=1S/C12H11N3O9S/c16-8-3-4-9(17)14(8)5-1-2-11(19)24-15-10(18)6-7(12(15)20)25(22,23)13-21/h3-4,6,18,20H,1-2,5H2
InChIKeyBBAWANRECSYRGU-UHFFFAOYSA-N
MW373.30 g/mol
LogP-0.99
Rot. Bonds7

About (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate

(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 123632077) has the molecular formula C12H11N3O9S and a molecular weight of 373.30 g/mol. Its IUPAC name is (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID123632077
Molecular FormulaC12H11N3O9S
Molecular Weight373.30 g/mol
Exact Mass373.02
IUPAC Name(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=NS(=O)(=O)c1cc(O)n(OC(=O)CCCN2C(=O)C=CC2=O)c1O
InChIInChI=1S/C12H11N3O9S/c16-8-3-4-9(17)14(8)5-1-2-11(19)24-15-10(18)6-7(12(15)20)25(22,23)13-21/h3-4,6,18,20H,1-2,5H2
InChIKeyBBAWANRECSYRGU-UHFFFAOYSA-N
XLogP-0.99
TPSA172.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 123632077) is (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate is O=NS(=O)(=O)c1cc(O)n(OC(=O)CCCN2C(=O)C=CC2=O)c1O.
What is the InChIKey of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is BBAWANRECSYRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O9S/c16-8-3-4-9(17)14(8)5-1-2-11(19)24-15-10(18)6-7(12(15)20)25(22,23)13-21/h3-4,6,18,20H,1-2,5H2.
What are the key properties of (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 373.30 g/mol, XLogP of -0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 123632077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).