1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid

C9H11NO5 — CID 83821242

IUPAC1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC(CN1C=C(C(=O)O)CC1=O)C(=O)O
InChIInChI=1S/C9H11NO5/c1-5(8(12)13)3-10-4-6(9(14)15)2-7(10)11/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyBMLGLPVIFZAVMB-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.09
Rot. Bonds4

About 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid

1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 83821242) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID83821242
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC(CN1C=C(C(=O)O)CC1=O)C(=O)O
InChIInChI=1S/C9H11NO5/c1-5(8(12)13)3-10-4-6(9(14)15)2-7(10)11/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyBMLGLPVIFZAVMB-UHFFFAOYSA-N
XLogP-0.09
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid (CID 83821242) is 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid is CC(CN1C=C(C(=O)O)CC1=O)C(=O)O.
What is the InChIKey of 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is BMLGLPVIFZAVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-5(8(12)13)3-10-4-6(9(14)15)2-7(10)11/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83821242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).