2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate

C9H11NO5 — CID 54414784

IUPAC2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate
SMILESC=COC(=O)OCCn1c(O)ccc1O
InChIInChI=1S/C9H11NO5/c1-2-14-9(13)15-6-5-10-7(11)3-4-8(10)12/h2-4,11-12H,1,5-6H2
InChIKeyVWQKNBBYHZQUCS-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.20
Rot. Bonds4

About 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate

2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate (PubChem CID 54414784) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate
PubChem CID54414784
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate
SMILESC=COC(=O)OCCn1c(O)ccc1O
InChIInChI=1S/C9H11NO5/c1-2-14-9(13)15-6-5-10-7(11)3-4-8(10)12/h2-4,11-12H,1,5-6H2
InChIKeyVWQKNBBYHZQUCS-UHFFFAOYSA-N
XLogP1.20
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate (CID 54414784) is 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate is C=COC(=O)OCCn1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate?
The InChIKey is VWQKNBBYHZQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-2-14-9(13)15-6-5-10-7(11)3-4-8(10)12/h2-4,11-12H,1,5-6H2.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate?
2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate has a molecular weight of 213.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)ethyl ethenyl carbonate is sourced from PubChem (CID 54414784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).