(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate

C10H13NO6 — CID 90964031

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate
SMILESC=CCOCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13NO6/c1-2-5-15-6-7-16-10(14)17-11-8(12)3-4-9(11)13/h2-4,12-13H,1,5-7H2
InChIKeyNDXBAJINLBBCGC-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.67
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate

(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate (PubChem CID 90964031) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate
PubChem CID90964031
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate
SMILESC=CCOCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13NO6/c1-2-5-15-6-7-16-10(14)17-11-8(12)3-4-9(11)13/h2-4,12-13H,1,5-7H2
InChIKeyNDXBAJINLBBCGC-UHFFFAOYSA-N
XLogP0.67
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate (CID 90964031) is (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate is C=CCOCCOC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate?
The InChIKey is NDXBAJINLBBCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c1-2-5-15-6-7-16-10(14)17-11-8(12)3-4-9(11)13/h2-4,12-13H,1,5-7H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate has a molecular weight of 243.21 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate is sourced from PubChem (CID 90964031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).