1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid

C9H10N2O6 — CID 69471657

IUPAC1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid
SMILESO=C(O)CC(Nn1cccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C9H10N2O6/c12-6(13)5-9(7(14)15,8(16)17)10-11-3-1-2-4-11/h1-4,10H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyWQCUMHKWCZCYIX-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.59
Rot. Bonds6

About 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid

1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid (PubChem CID 69471657) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid
PubChem CID69471657
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid
SMILESO=C(O)CC(Nn1cccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C9H10N2O6/c12-6(13)5-9(7(14)15,8(16)17)10-11-3-1-2-4-11/h1-4,10H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyWQCUMHKWCZCYIX-UHFFFAOYSA-N
XLogP-0.59
TPSA128.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid?
The IUPAC name of 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid (CID 69471657) is 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid?
The canonical SMILES for 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid is O=C(O)CC(Nn1cccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid?
The InChIKey is WQCUMHKWCZCYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c12-6(13)5-9(7(14)15,8(16)17)10-11-3-1-2-4-11/h1-4,10H,5H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid?
1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid has a molecular weight of 242.19 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrol-1-ylamino)ethane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 69471657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).