(2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate

C14H14N4O4 — CID 90876376

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate
SMILES[N-]=[N+]=Nc1ccc(CCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C14H14N4O4/c15-17-16-11-6-4-10(5-7-11)2-1-3-14(21)22-18-12(19)8-9-13(18)20/h4-9,19-20H,1-3H2
InChIKeyZRCCMMMOQBVGEI-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.82
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate

(2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate (PubChem CID 90876376) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate
PubChem CID90876376
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate
SMILES[N-]=[N+]=Nc1ccc(CCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C14H14N4O4/c15-17-16-11-6-4-10(5-7-11)2-1-3-14(21)22-18-12(19)8-9-13(18)20/h4-9,19-20H,1-3H2
InChIKeyZRCCMMMOQBVGEI-UHFFFAOYSA-N
XLogP2.82
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.82
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) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54206814
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 54276619
(2,5-Dihydroxypyrrol-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
CID 90684676
(2,5-Dihydroxypyrrol-1-yl) 3-fluorobenzoate
CID 91017175
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate (CID 90876376) is (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate is [N-]=[N+]=Nc1ccc(CCCC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate?
The InChIKey is ZRCCMMMOQBVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c15-17-16-11-6-4-10(5-7-11)2-1-3-14(21)22-18-12(19)8-9-13(18)20/h4-9,19-20H,1-3H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate has a molecular weight of 302.29 g/mol, XLogP of 2.82, 6 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) 4-(4-azidophenyl)butanoate is sourced from PubChem (CID 90876376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).