(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate

C7H6N2O4 — CID 54124320

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate
SMILESN#CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C7H6N2O4/c8-4-3-7(12)13-9-5(10)1-2-6(9)11/h1-2,10-11H,3H2
InChIKeyNPWWUNXUNYCUMQ-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.23
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate

(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate (PubChem CID 54124320) has the molecular formula C7H6N2O4 and a molecular weight of 182.13 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate
PubChem CID54124320
Molecular FormulaC7H6N2O4
Molecular Weight182.13 g/mol
Exact Mass182.03
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate
SMILESN#CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C7H6N2O4/c8-4-3-7(12)13-9-5(10)1-2-6(9)11/h1-2,10-11H,3H2
InChIKeyNPWWUNXUNYCUMQ-UHFFFAOYSA-N
XLogP-0.23
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate (CID 54124320) is (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate is N#CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate?
The InChIKey is NPWWUNXUNYCUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c8-4-3-7(12)13-9-5(10)1-2-6(9)11/h1-2,10-11H,3H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate?
(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate has a molecular weight of 182.13 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate is sourced from PubChem (CID 54124320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).