3-oxo-3-(1H-pyrrol-3-yl)propanoic acid

C7H7NO3 — CID 90977890

IUPAC3-oxo-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)CC(=O)c1cc[nH]c1
InChIInChI=1S/C7H7NO3/c9-6(3-7(10)11)5-1-2-8-4-5/h1-2,4,8H,3H2,(H,10,11)
InChIKeySEXNUSIQVNTXMN-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.67
Rot. Bonds3

About 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid

3-oxo-3-(1H-pyrrol-3-yl)propanoic acid (PubChem CID 90977890) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1H-pyrrol-3-yl)propanoic acid
PubChem CID90977890
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name3-oxo-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)CC(=O)c1cc[nH]c1
InChIInChI=1S/C7H7NO3/c9-6(3-7(10)11)5-1-2-8-4-5/h1-2,4,8H,3H2,(H,10,11)
InChIKeySEXNUSIQVNTXMN-UHFFFAOYSA-N
XLogP0.67
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid (CID 90977890) is 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid is O=C(O)CC(=O)c1cc[nH]c1.
What is the InChIKey of 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
The InChIKey is SEXNUSIQVNTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c9-6(3-7(10)11)5-1-2-8-4-5/h1-2,4,8H,3H2,(H,10,11).
What are the key properties of 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
3-oxo-3-(1H-pyrrol-3-yl)propanoic acid has a molecular weight of 153.14 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 90977890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).