methyl 5-nitro-1H-imidazole-4-carboxylate

C5H5N3O4 — CID 86222852

IUPACmethyl 5-nitro-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c1-12-5(9)3-4(8(10)11)7-2-6-3/h2H,1H3,(H,6,7)
InChIKeyYGTWILAKCGDEML-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.10
Rot. Bonds2

About methyl 5-nitro-1H-imidazole-4-carboxylate

methyl 5-nitro-1H-imidazole-4-carboxylate (PubChem CID 86222852) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is methyl 5-nitro-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-1H-imidazole-4-carboxylate
PubChem CID86222852
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Namemethyl 5-nitro-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c1-12-5(9)3-4(8(10)11)7-2-6-3/h2H,1H3,(H,6,7)
InChIKeyYGTWILAKCGDEML-UHFFFAOYSA-N
XLogP0.10
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.10
H-Bond Donors ≤ 51
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 methyl 5-nitro-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-nitro-1H-imidazole-4-carboxylate (CID 86222852) is methyl 5-nitro-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-nitro-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-nitro-1H-imidazole-4-carboxylate is COC(=O)c1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of methyl 5-nitro-1H-imidazole-4-carboxylate?
The InChIKey is YGTWILAKCGDEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-12-5(9)3-4(8(10)11)7-2-6-3/h2H,1H3,(H,6,7).
What are the key properties of methyl 5-nitro-1H-imidazole-4-carboxylate?
methyl 5-nitro-1H-imidazole-4-carboxylate has a molecular weight of 171.11 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-1H-imidazole-4-carboxylate is sourced from PubChem (CID 86222852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).