1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid

C8H12N2O3 — CID 83817321

IUPAC1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCNCCN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C8H12N2O3/c1-9-2-3-10-5-6(8(12)13)4-7(10)11/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeyDZBXAIBESQPDLV-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.59
Rot. Bonds4

About 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid

1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 83817321) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID83817321
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCNCCN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C8H12N2O3/c1-9-2-3-10-5-6(8(12)13)4-7(10)11/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeyDZBXAIBESQPDLV-UHFFFAOYSA-N
XLogP-0.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid (CID 83817321) is 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid is CNCCN1C=C(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is DZBXAIBESQPDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-9-2-3-10-5-6(8(12)13)4-7(10)11/h5,9H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid?
1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83817321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).