5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid

C9H6N2O6 — CID 62235043

IUPAC5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(-c2ccc([N+](=O)[O-])o2)nc1C(=O)O
InChIInChI=1S/C9H6N2O6/c1-4-7(9(12)13)10-8(16-4)5-2-3-6(17-5)11(14)15/h2-3H,1H3,(H,12,13)
InChIKeyIJAJOTIBLXKMOB-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.85
Rot. Bonds3

About 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid

5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 62235043) has the molecular formula C9H6N2O6 and a molecular weight of 238.16 g/mol. Its IUPAC name is 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID62235043
Molecular FormulaC9H6N2O6
Molecular Weight238.16 g/mol
Exact Mass238.02
IUPAC Name5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(-c2ccc([N+](=O)[O-])o2)nc1C(=O)O
InChIInChI=1S/C9H6N2O6/c1-4-7(9(12)13)10-8(16-4)5-2-3-6(17-5)11(14)15/h2-3H,1H3,(H,12,13)
InChIKeyIJAJOTIBLXKMOB-UHFFFAOYSA-N
XLogP1.85
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114374662
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 4961939
4-methyl-2-(5-nitrofuran-2-yl)-1,3-thiazole
CID 23996777
2-(2,5-dimethylpyrazol-3-yl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 66128650
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
5-amino-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylic acid
CID 154119758
3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole
CID 102661051
2-(3,5-dibromophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 107974660
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 10753
2-chloro-5-nitrofuran-3-carboxylic acid
CID 83818108
5-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-oxazole-4-carboxylic acid
CID 98018990

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid (CID 62235043) is 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid is Cc1oc(-c2ccc([N+](=O)[O-])o2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is IJAJOTIBLXKMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O6/c1-4-7(9(12)13)10-8(16-4)5-2-3-6(17-5)11(14)15/h2-3H,1H3,(H,12,13).
What are the key properties of 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid?
5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 62235043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).