1-isocyanatoindolizine-3-carboxylic acid

C10H6N2O3 — CID 142793303

IUPAC1-isocyanatoindolizine-3-carboxylic acid
SMILESO=C=Nc1cc(C(=O)O)n2ccccc12
InChIInChI=1S/C10H6N2O3/c13-6-11-7-5-9(10(14)15)12-4-2-1-3-8(7)12/h1-5H,(H,14,15)
InChIKeyQEIUGPZQOQSHAG-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.60
Rot. Bonds2

About 1-isocyanatoindolizine-3-carboxylic acid

1-isocyanatoindolizine-3-carboxylic acid (PubChem CID 142793303) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 1-isocyanatoindolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-isocyanatoindolizine-3-carboxylic acid
PubChem CID142793303
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Name1-isocyanatoindolizine-3-carboxylic acid
SMILESO=C=Nc1cc(C(=O)O)n2ccccc12
InChIInChI=1S/C10H6N2O3/c13-6-11-7-5-9(10(14)15)12-4-2-1-3-8(7)12/h1-5H,(H,14,15)
InChIKeyQEIUGPZQOQSHAG-UHFFFAOYSA-N
XLogP1.60
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-isocyanatoindolizine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoindolizine-3-carboxylic acid?
The IUPAC name of 1-isocyanatoindolizine-3-carboxylic acid (CID 142793303) is 1-isocyanatoindolizine-3-carboxylic acid.
What is the SMILES notation for 1-isocyanatoindolizine-3-carboxylic acid?
The canonical SMILES for 1-isocyanatoindolizine-3-carboxylic acid is O=C=Nc1cc(C(=O)O)n2ccccc12.
What is the InChIKey of 1-isocyanatoindolizine-3-carboxylic acid?
The InChIKey is QEIUGPZQOQSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3/c13-6-11-7-5-9(10(14)15)12-4-2-1-3-8(7)12/h1-5H,(H,14,15).
What are the key properties of 1-isocyanatoindolizine-3-carboxylic acid?
1-isocyanatoindolizine-3-carboxylic acid has a molecular weight of 202.17 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoindolizine-3-carboxylic acid is sourced from PubChem (CID 142793303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).