2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate

C8H10N4O4 — CID 123446942

IUPAC2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate
SMILESCC1=CC(=O)N(CCOC(=O)N=[N+]=[N-])C1O
InChIInChI=1S/C8H10N4O4/c1-5-4-6(13)12(7(5)14)2-3-16-8(15)10-11-9/h4,7,14H,2-3H2,1H3
InChIKeyICGYFLOIPYCPLB-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.54
Rot. Bonds3

About 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate

2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate (PubChem CID 123446942) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate.

Molecular Properties

Compound Name2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate
PubChem CID123446942
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate
SMILESCC1=CC(=O)N(CCOC(=O)N=[N+]=[N-])C1O
InChIInChI=1S/C8H10N4O4/c1-5-4-6(13)12(7(5)14)2-3-16-8(15)10-11-9/h4,7,14H,2-3H2,1H3
InChIKeyICGYFLOIPYCPLB-UHFFFAOYSA-N
XLogP0.54
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate?
The IUPAC name of 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate (CID 123446942) is 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate.
What is the SMILES notation for 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate?
The canonical SMILES for 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate is CC1=CC(=O)N(CCOC(=O)N=[N+]=[N-])C1O.
What is the InChIKey of 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate?
The InChIKey is ICGYFLOIPYCPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c1-5-4-6(13)12(7(5)14)2-3-16-8(15)10-11-9/h4,7,14H,2-3H2,1H3.
What are the key properties of 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate?
2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate has a molecular weight of 226.19 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)ethyl N-diazocarbamate is sourced from PubChem (CID 123446942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).