(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate

C8H11NO6 — CID 90710397

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate
SMILESO=C(OCCCO)On1c(O)ccc1O
InChIInChI=1S/C8H11NO6/c10-4-1-5-14-8(13)15-9-6(11)2-3-7(9)12/h2-3,10-12H,1,4-5H2
InChIKeyQNZIQQPDWAIVHZ-UHFFFAOYSA-N
MW217.18 g/mol
LogP-0.15
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate

(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate (PubChem CID 90710397) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate
PubChem CID90710397
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate
SMILESO=C(OCCCO)On1c(O)ccc1O
InChIInChI=1S/C8H11NO6/c10-4-1-5-14-8(13)15-9-6(11)2-3-7(9)12/h2-3,10-12H,1,4-5H2
InChIKeyQNZIQQPDWAIVHZ-UHFFFAOYSA-N
XLogP-0.15
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate (CID 90710397) is (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate is O=C(OCCCO)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate?
The InChIKey is QNZIQQPDWAIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6/c10-4-1-5-14-8(13)15-9-6(11)2-3-7(9)12/h2-3,10-12H,1,4-5H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate has a molecular weight of 217.18 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate is sourced from PubChem (CID 90710397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).