3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid

C8H6N4O5 — CID 70621367

IUPAC3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESCn1c([N+](=O)[O-])cnc1-c1cc(C(=O)O)on1
InChIInChI=1S/C8H6N4O5/c1-11-6(12(15)16)3-9-7(11)4-2-5(8(13)14)17-10-4/h2-3H,1H3,(H,13,14)
InChIKeyPHWYFXBFYRWFHS-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.68
Rot. Bonds3

About 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid

3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 70621367) has the molecular formula C8H6N4O5 and a molecular weight of 238.16 g/mol. Its IUPAC name is 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID70621367
Molecular FormulaC8H6N4O5
Molecular Weight238.16 g/mol
Exact Mass238.03
IUPAC Name3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESCn1c([N+](=O)[O-])cnc1-c1cc(C(=O)O)on1
InChIInChI=1S/C8H6N4O5/c1-11-6(12(15)16)3-9-7(11)4-2-5(8(13)14)17-10-4/h2-3H,1H3,(H,13,14)
InChIKeyPHWYFXBFYRWFHS-UHFFFAOYSA-N
XLogP0.68
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid (CID 70621367) is 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid is Cn1c([N+](=O)[O-])cnc1-c1cc(C(=O)O)on1.
What is the InChIKey of 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is PHWYFXBFYRWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O5/c1-11-6(12(15)16)3-9-7(11)4-2-5(8(13)14)17-10-4/h2-3H,1H3,(H,13,14).
What are the key properties of 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid?
3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-nitroimidazol-2-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70621367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).