(2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate

C8H9NO4 — CID 54196822

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C8H9NO4/c1-5(2)8(12)13-9-6(10)3-4-7(9)11/h3-4,10-11H,1H2,2H3
InChIKeyPMKDXLRKWGIDIT-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.43
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate

(2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate (PubChem CID 54196822) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
PubChem CID54196822
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C8H9NO4/c1-5(2)8(12)13-9-6(10)3-4-7(9)11/h3-4,10-11H,1H2,2H3
InChIKeyPMKDXLRKWGIDIT-UHFFFAOYSA-N
XLogP0.43
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate (CID 54196822) is (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate?
The InChIKey is PMKDXLRKWGIDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5(2)8(12)13-9-6(10)3-4-7(9)11/h3-4,10-11H,1H2,2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate?
(2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate has a molecular weight of 183.16 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 54196822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).