(2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate

C7H8N4O4 — CID 91615862

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate
SMILES[N-]=[N+]=NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C7H8N4O4/c8-10-9-4-3-7(14)15-11-5(12)1-2-6(11)13/h1-2,12-13H,3-4H2
InChIKeyOIRBFBZZDBYAHQ-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.55
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate

(2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate (PubChem CID 91615862) has the molecular formula C7H8N4O4 and a molecular weight of 212.16 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate
PubChem CID91615862
Molecular FormulaC7H8N4O4
Molecular Weight212.16 g/mol
Exact Mass212.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate
SMILES[N-]=[N+]=NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C7H8N4O4/c8-10-9-4-3-7(14)15-11-5(12)1-2-6(11)13/h1-2,12-13H,3-4H2
InChIKeyOIRBFBZZDBYAHQ-UHFFFAOYSA-N
XLogP0.55
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate (CID 91615862) is (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate is [N-]=[N+]=NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate?
The InChIKey is OIRBFBZZDBYAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O4/c8-10-9-4-3-7(14)15-11-5(12)1-2-6(11)13/h1-2,12-13H,3-4H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate?
(2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate has a molecular weight of 212.16 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-azidopropanoate is sourced from PubChem (CID 91615862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).