3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride

C7H8ClNO4 — CID 24763400

IUPAC3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.ClH/c9-5-1-2-6(10)8(5)4-3-7(11)12;/h1-2H,3-4H2,(H,11,12);1H
InChIKeyLFQRPQNMHDVAPM-UHFFFAOYSA-N
MW205.60 g/mol
LogP-0.19
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride

3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride (PubChem CID 24763400) has the molecular formula C7H8ClNO4 and a molecular weight of 205.60 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride
PubChem CID24763400
Molecular FormulaC7H8ClNO4
Molecular Weight205.60 g/mol
Exact Mass205.01
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.ClH/c9-5-1-2-6(10)8(5)4-3-7(11)12;/h1-2H,3-4H2,(H,11,12);1H
InChIKeyLFQRPQNMHDVAPM-UHFFFAOYSA-N
XLogP-0.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Maleimidopropionic acid
CID 573621
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
N-Acryloyl-N-methyl-beta-alanine
CID 45088534
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoate
CID 167333145
2-fluoro-3-(5-oxo-2H-pyrrol-1-yl)propanoic acid
CID 169585341
Fluoro 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 142028939
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333146
3-(2,5-Dioxopyrrol-1-yl)propanoate
CID 7004986
1H-Pyrrole-1-propanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11571913
N-(2-carboxyethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-beta-alanine
CID 20740629
3-[3-[(2,5-Dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
CID 20977533

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride (CID 24763400) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride is Cl.O=C(O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride?
The InChIKey is LFQRPQNMHDVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.ClH/c9-5-1-2-6(10)8(5)4-3-7(11)12;/h1-2H,3-4H2,(H,11,12);1H.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride?
3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride has a molecular weight of 205.60 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 24763400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).