2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid

C7H7NO4 — CID 90773699

IUPAC2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C7H7NO4/c1-4(7(11)12)8-5(9)2-3-6(8)10/h2-3,9-10H,1H2,(H,11,12)
InChIKeyMQMPUWCBEIDMMY-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.45
Rot. Bonds2

About 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid

2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid (PubChem CID 90773699) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid
PubChem CID90773699
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C7H7NO4/c1-4(7(11)12)8-5(9)2-3-6(8)10/h2-3,9-10H,1H2,(H,11,12)
InChIKeyMQMPUWCBEIDMMY-UHFFFAOYSA-N
XLogP0.45
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
(2,5-Dihydroxypyrrol-1-yl) carbonofluoridate
CID 123197367
Fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate
CID 123471607

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid (CID 90773699) is 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid is C=C(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid?
The InChIKey is MQMPUWCBEIDMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-4(7(11)12)8-5(9)2-3-6(8)10/h2-3,9-10H,1H2,(H,11,12).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid?
2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid has a molecular weight of 169.14 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 90773699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).