2-nitro-2-(2H-triazol-4-yl)acetaldehyde

C4H4N4O3 — CID 87170097

IUPAC2-nitro-2-(2H-triazol-4-yl)acetaldehyde
SMILESO=CC(c1cn[nH]n1)[N+](=O)[O-]
InChIInChI=1S/C4H4N4O3/c9-2-4(8(10)11)3-1-5-7-6-3/h1-2,4H,(H,5,6,7)
InChIKeyORORRVGMDUDAPA-UHFFFAOYSA-N
MW156.10 g/mol
LogP-0.68
Rot. Bonds3

About 2-nitro-2-(2H-triazol-4-yl)acetaldehyde

2-nitro-2-(2H-triazol-4-yl)acetaldehyde (PubChem CID 87170097) has the molecular formula C4H4N4O3 and a molecular weight of 156.10 g/mol. Its IUPAC name is 2-nitro-2-(2H-triazol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-nitro-2-(2H-triazol-4-yl)acetaldehyde
PubChem CID87170097
Molecular FormulaC4H4N4O3
Molecular Weight156.10 g/mol
Exact Mass156.03
IUPAC Name2-nitro-2-(2H-triazol-4-yl)acetaldehyde
SMILESO=CC(c1cn[nH]n1)[N+](=O)[O-]
InChIInChI=1S/C4H4N4O3/c9-2-4(8(10)11)3-1-5-7-6-3/h1-2,4H,(H,5,6,7)
InChIKeyORORRVGMDUDAPA-UHFFFAOYSA-N
XLogP-0.68
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-2-(2H-triazol-4-yl)acetaldehyde 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 2-nitro-2-(2H-triazol-4-yl)acetaldehyde?
The IUPAC name of 2-nitro-2-(2H-triazol-4-yl)acetaldehyde (CID 87170097) is 2-nitro-2-(2H-triazol-4-yl)acetaldehyde.
What is the SMILES notation for 2-nitro-2-(2H-triazol-4-yl)acetaldehyde?
The canonical SMILES for 2-nitro-2-(2H-triazol-4-yl)acetaldehyde is O=CC(c1cn[nH]n1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2-(2H-triazol-4-yl)acetaldehyde?
The InChIKey is ORORRVGMDUDAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O3/c9-2-4(8(10)11)3-1-5-7-6-3/h1-2,4H,(H,5,6,7).
What are the key properties of 2-nitro-2-(2H-triazol-4-yl)acetaldehyde?
2-nitro-2-(2H-triazol-4-yl)acetaldehyde has a molecular weight of 156.10 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(2H-triazol-4-yl)acetaldehyde is sourced from PubChem (CID 87170097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).