2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone

C6H6ClNO3 — CID 91031032

IUPAC2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone
SMILESO=C(CCl)n1c(O)ccc1O
InChIInChI=1S/C6H6ClNO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeyFOUUWWBFEBUHBL-UHFFFAOYSA-N
MW175.57 g/mol
LogP0.78
Rot. Bonds1

About 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone

2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone (PubChem CID 91031032) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone
PubChem CID91031032
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Name2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone
SMILESO=C(CCl)n1c(O)ccc1O
InChIInChI=1S/C6H6ClNO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeyFOUUWWBFEBUHBL-UHFFFAOYSA-N
XLogP0.78
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone (CID 91031032) is 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone is O=C(CCl)n1c(O)ccc1O.
What is the InChIKey of 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone?
The InChIKey is FOUUWWBFEBUHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-2,9-10H,3H2.
What are the key properties of 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone?
2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone has a molecular weight of 175.57 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone is sourced from PubChem (CID 91031032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).