2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid

C9H11N5O6 — CID 21247234

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N1CCOCC1
InChIInChI=1S/C9H11N5O6/c15-6(12-1-3-20-4-2-12)5-13-7(8(16)17)10-9(11-13)14(18)19/h1-5H2,(H,16,17)
InChIKeyNWCVSSFDRUWUBN-UHFFFAOYSA-N
MW285.22 g/mol
LogP-1.26
Rot. Bonds4

About 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid

2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid (PubChem CID 21247234) has the molecular formula C9H11N5O6 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
PubChem CID21247234
Molecular FormulaC9H11N5O6
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N1CCOCC1
InChIInChI=1S/C9H11N5O6/c15-6(12-1-3-20-4-2-12)5-13-7(8(16)17)10-9(11-13)14(18)19/h1-5H2,(H,16,17)
InChIKeyNWCVSSFDRUWUBN-UHFFFAOYSA-N
XLogP-1.26
TPSA140.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid (CID 21247234) is 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NWCVSSFDRUWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O6/c15-6(12-1-3-20-4-2-12)5-13-7(8(16)17)10-9(11-13)14(18)19/h1-5H2,(H,16,17).
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid?
2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of -1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 21247234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).