1-hydroxy-3-isocyanatopyrrole-2,5-diol

C5H4N2O4 — CID 54130263

IUPAC1-hydroxy-3-isocyanatopyrrole-2,5-diol
SMILESO=C=Nc1cc(O)n(O)c1O
InChIInChI=1S/C5H4N2O4/c8-2-6-3-1-4(9)7(11)5(3)10/h1,9-11H
InChIKeyNTVQPDSSZIOLSU-UHFFFAOYSA-N
MW156.10 g/mol
LogP0.10
Rot. Bonds1

About 1-hydroxy-3-isocyanatopyrrole-2,5-diol

1-hydroxy-3-isocyanatopyrrole-2,5-diol (PubChem CID 54130263) has the molecular formula C5H4N2O4 and a molecular weight of 156.10 g/mol. Its IUPAC name is 1-hydroxy-3-isocyanatopyrrole-2,5-diol.

Molecular Properties

Compound Name1-hydroxy-3-isocyanatopyrrole-2,5-diol
PubChem CID54130263
Molecular FormulaC5H4N2O4
Molecular Weight156.10 g/mol
Exact Mass156.02
IUPAC Name1-hydroxy-3-isocyanatopyrrole-2,5-diol
SMILESO=C=Nc1cc(O)n(O)c1O
InChIInChI=1S/C5H4N2O4/c8-2-6-3-1-4(9)7(11)5(3)10/h1,9-11H
InChIKeyNTVQPDSSZIOLSU-UHFFFAOYSA-N
XLogP0.10
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-isocyanatopyrrole-2,5-diol?
The IUPAC name of 1-hydroxy-3-isocyanatopyrrole-2,5-diol (CID 54130263) is 1-hydroxy-3-isocyanatopyrrole-2,5-diol.
What is the SMILES notation for 1-hydroxy-3-isocyanatopyrrole-2,5-diol?
The canonical SMILES for 1-hydroxy-3-isocyanatopyrrole-2,5-diol is O=C=Nc1cc(O)n(O)c1O.
What is the InChIKey of 1-hydroxy-3-isocyanatopyrrole-2,5-diol?
The InChIKey is NTVQPDSSZIOLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4/c8-2-6-3-1-4(9)7(11)5(3)10/h1,9-11H.
What are the key properties of 1-hydroxy-3-isocyanatopyrrole-2,5-diol?
1-hydroxy-3-isocyanatopyrrole-2,5-diol has a molecular weight of 156.10 g/mol, XLogP of 0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-isocyanatopyrrole-2,5-diol is sourced from PubChem (CID 54130263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).