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

C7H7NO3 — CID 151613699

IUPAC2-oxo-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cc[nH]c1
InChIInChI=1S/C7H7NO3/c9-6(7(10)11)3-5-1-2-8-4-5/h1-2,4,8H,3H2,(H,10,11)
InChIKeyQNAQRCBPXXYWNR-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.21
Rot. Bonds3

About 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid

2-oxo-3-(1H-pyrrol-3-yl)propanoic acid (PubChem CID 151613699) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1H-pyrrol-3-yl)propanoic acid
PubChem CID151613699
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name2-oxo-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cc[nH]c1
InChIInChI=1S/C7H7NO3/c9-6(7(10)11)3-5-1-2-8-4-5/h1-2,4,8H,3H2,(H,10,11)
InChIKeyQNAQRCBPXXYWNR-UHFFFAOYSA-N
XLogP0.21
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 ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid (CID 151613699) is 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid is O=C(O)C(=O)Cc1cc[nH]c1.
What is the InChIKey of 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
The InChIKey is QNAQRCBPXXYWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c9-6(7(10)11)3-5-1-2-8-4-5/h1-2,4,8H,3H2,(H,10,11).
What are the key properties of 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid?
2-oxo-3-(1H-pyrrol-3-yl)propanoic acid has a molecular weight of 153.14 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 151613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).