5-nitro-1H-imidazole-2-carbaldehyde

C4H3N3O3 — CID 15261300

IUPAC5-nitro-1H-imidazole-2-carbaldehyde
SMILESO=Cc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C4H3N3O3/c8-2-3-5-1-4(6-3)7(9)10/h1-2H,(H,5,6)
InChIKeyMDIIOVRYTOGGBO-UHFFFAOYSA-N
MW141.09 g/mol
LogP0.13
Rot. Bonds2

About 5-nitro-1H-imidazole-2-carbaldehyde

5-nitro-1H-imidazole-2-carbaldehyde (PubChem CID 15261300) has the molecular formula C4H3N3O3 and a molecular weight of 141.09 g/mol. Its IUPAC name is 5-nitro-1H-imidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-nitro-1H-imidazole-2-carbaldehyde
PubChem CID15261300
Molecular FormulaC4H3N3O3
Molecular Weight141.09 g/mol
Exact Mass141.02
IUPAC Name5-nitro-1H-imidazole-2-carbaldehyde
SMILESO=Cc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C4H3N3O3/c8-2-3-5-1-4(6-3)7(9)10/h1-2H,(H,5,6)
InChIKeyMDIIOVRYTOGGBO-UHFFFAOYSA-N
XLogP0.13
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.09
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1H-imidazole-2-carbaldehyde?
The IUPAC name of 5-nitro-1H-imidazole-2-carbaldehyde (CID 15261300) is 5-nitro-1H-imidazole-2-carbaldehyde.
What is the SMILES notation for 5-nitro-1H-imidazole-2-carbaldehyde?
The canonical SMILES for 5-nitro-1H-imidazole-2-carbaldehyde is O=Cc1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of 5-nitro-1H-imidazole-2-carbaldehyde?
The InChIKey is MDIIOVRYTOGGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O3/c8-2-3-5-1-4(6-3)7(9)10/h1-2H,(H,5,6).
What are the key properties of 5-nitro-1H-imidazole-2-carbaldehyde?
5-nitro-1H-imidazole-2-carbaldehyde has a molecular weight of 141.09 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-imidazole-2-carbaldehyde is sourced from PubChem (CID 15261300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).