2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid

C9H12N2O3 — CID 66442858

IUPAC2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid
SMILESCCn1cccc1/C=N/OCC(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-11-5-3-4-8(11)6-10-14-7-9(12)13/h3-6H,2,7H2,1H3,(H,12,13)/b10-6+
InChIKeyWLGOFQJKKYCCBX-UXBLZVDNSA-N
MW196.21 g/mol
LogP0.94
Rot. Bonds5

About 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid

2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid (PubChem CID 66442858) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid
PubChem CID66442858
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid
SMILESCCn1cccc1/C=N/OCC(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-11-5-3-4-8(11)6-10-14-7-9(12)13/h3-6H,2,7H2,1H3,(H,12,13)/b10-6+
InChIKeyWLGOFQJKKYCCBX-UXBLZVDNSA-N
XLogP0.94
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid (CID 66442858) is 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid is CCn1cccc1/C=N/OCC(=O)O.
What is the InChIKey of 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid?
The InChIKey is WLGOFQJKKYCCBX-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-11-5-3-4-8(11)6-10-14-7-9(12)13/h3-6H,2,7H2,1H3,(H,12,13)/b10-6+.
What are the key properties of 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid?
2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid has a molecular weight of 196.21 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 66442858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).