2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid

C7H6N2O2Se — CID 44544331

IUPAC2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)[nH]c2[se]1
InChIInChI=1S/C7H6N2O2Se/c1-3-8-4-2-5(7(10)11)9-6(4)12-3/h2,9H,1H3,(H,10,11)
InChIKeyXHAHEOJGLOMUKU-UHFFFAOYSA-N
MW229.10 g/mol
LogP0.63
Rot. Bonds1

About 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid

2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid (PubChem CID 44544331) has the molecular formula C7H6N2O2Se and a molecular weight of 229.10 g/mol. Its IUPAC name is 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid
PubChem CID44544331
Molecular FormulaC7H6N2O2Se
Molecular Weight229.10 g/mol
Exact Mass229.96
IUPAC Name2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)[nH]c2[se]1
InChIInChI=1S/C7H6N2O2Se/c1-3-8-4-2-5(7(10)11)9-6(4)12-3/h2,9H,1H3,(H,10,11)
InChIKeyXHAHEOJGLOMUKU-UHFFFAOYSA-N
XLogP0.63
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid (CID 44544331) is 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)[nH]c2[se]1.
What is the InChIKey of 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
The InChIKey is XHAHEOJGLOMUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2Se/c1-3-8-4-2-5(7(10)11)9-6(4)12-3/h2,9H,1H3,(H,10,11).
What are the key properties of 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid has a molecular weight of 229.10 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid is sourced from PubChem (CID 44544331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).