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

C12H12N2O6 — CID 114374662

IUPAC4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc([N+](=O)[O-])o2)oc1C(=O)O
InChIInChI=1S/C12H12N2O6/c1-6(2)5-7-10(12(15)16)20-11(13-7)8-3-4-9(19-8)14(17)18/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyYPRKDWCUFWTECZ-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.74
Rot. Bonds5

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

4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114374662) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID114374662
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc([N+](=O)[O-])o2)oc1C(=O)O
InChIInChI=1S/C12H12N2O6/c1-6(2)5-7-10(12(15)16)20-11(13-7)8-3-4-9(19-8)14(17)18/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyYPRKDWCUFWTECZ-UHFFFAOYSA-N
XLogP2.74
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.74
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'}

Analyze 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235043
2-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374677
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374746
2-tert-butyl-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374559
2-(5-bromofuran-2-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842524
2-(5-bromofuran-2-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373776
3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole
CID 102661051
2-(1-methoxyethyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374798
2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid
CID 20848091
3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83037042
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373942

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid (CID 114374662) is 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid is CC(C)Cc1nc(-c2ccc([N+](=O)[O-])o2)oc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is YPRKDWCUFWTECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-6(2)5-7-10(12(15)16)20-11(13-7)8-3-4-9(19-8)14(17)18/h3-4,6H,5H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114374662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).