1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid

C10H10N4O4 — CID 64836407

IUPAC1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2C(=O)C3CC3C2=O)nn1
InChIInChI=1S/C10H10N4O4/c15-8-5-3-6(5)9(16)14(8)2-1-13-4-7(10(17)18)11-12-13/h4-6H,1-3H2,(H,17,18)
InChIKeyPMACNEHHKIKTDB-UHFFFAOYSA-N
MW250.21 g/mol
LogP-1.02
Rot. Bonds4

About 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid

1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 64836407) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid
PubChem CID64836407
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2C(=O)C3CC3C2=O)nn1
InChIInChI=1S/C10H10N4O4/c15-8-5-3-6(5)9(16)14(8)2-1-13-4-7(10(17)18)11-12-13/h4-6H,1-3H2,(H,17,18)
InChIKeyPMACNEHHKIKTDB-UHFFFAOYSA-N
XLogP-1.02
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid (CID 64836407) is 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCN2C(=O)C3CC3C2=O)nn1.
What is the InChIKey of 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is PMACNEHHKIKTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c15-8-5-3-6(5)9(16)14(8)2-1-13-4-7(10(17)18)11-12-13/h4-6H,1-3H2,(H,17,18).
What are the key properties of 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 250.21 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 64836407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).