(2,5-dihydroxypyrrol-1-yl) pent-4-ynoate

C9H9NO4 — CID 91315007

IUPAC(2,5-dihydroxypyrrol-1-yl) pent-4-ynoate
SMILESC#CCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H9NO4/c1-2-3-4-9(13)14-10-7(11)5-6-8(10)12/h1,5-6,11-12H,3-4H2
InChIKeyQFRPMTAVXKFBSW-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.27
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate

(2,5-dihydroxypyrrol-1-yl) pent-4-ynoate (PubChem CID 91315007) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) pent-4-ynoate
PubChem CID91315007
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) pent-4-ynoate
SMILESC#CCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H9NO4/c1-2-3-4-9(13)14-10-7(11)5-6-8(10)12/h1,5-6,11-12H,3-4H2
InChIKeyQFRPMTAVXKFBSW-UHFFFAOYSA-N
XLogP0.27
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate (CID 91315007) is (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate is C#CCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate?
The InChIKey is QFRPMTAVXKFBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-2-3-4-9(13)14-10-7(11)5-6-8(10)12/h1,5-6,11-12H,3-4H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) pent-4-ynoate?
(2,5-dihydroxypyrrol-1-yl) pent-4-ynoate has a molecular weight of 195.17 g/mol, XLogP of 0.27, 3 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) pent-4-ynoate is sourced from PubChem (CID 91315007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).