2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid

C6H7N3O5 — CID 135504055

IUPAC2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid
SMILESCCOc1nc(C(=O)O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H7N3O5/c1-2-14-6-7-3(5(10)11)4(8-6)9(12)13/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyDLIPLKDEHVEUBD-UHFFFAOYSA-N
MW201.14 g/mol
LogP0.41
Rot. Bonds4

About 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid

2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid (PubChem CID 135504055) has the molecular formula C6H7N3O5 and a molecular weight of 201.14 g/mol. Its IUPAC name is 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid
PubChem CID135504055
Molecular FormulaC6H7N3O5
Molecular Weight201.14 g/mol
Exact Mass201.04
IUPAC Name2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid
SMILESCCOc1nc(C(=O)O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H7N3O5/c1-2-14-6-7-3(5(10)11)4(8-6)9(12)13/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyDLIPLKDEHVEUBD-UHFFFAOYSA-N
XLogP0.41
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid (CID 135504055) is 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid is CCOc1nc(C(=O)O)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid?
The InChIKey is DLIPLKDEHVEUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5/c1-2-14-6-7-3(5(10)11)4(8-6)9(12)13/h2H2,1H3,(H,7,8)(H,10,11).
What are the key properties of 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid?
2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid has a molecular weight of 201.14 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 135504055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).