4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid

C13H11N3O5 — CID 51663130

IUPAC4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid
SMILESCc1noc(C/C=N/c2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-8-12(16(19)20)11(21-15-8)6-7-14-10-4-2-9(3-5-10)13(17)18/h2-5,7H,6H2,1H3,(H,17,18)/b14-7+
InChIKeyRTUBZIRRNGKRAD-VGOFMYFVSA-N
MW289.25 g/mol
LogP2.53
Rot. Bonds5

About 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid

4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid (PubChem CID 51663130) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid
PubChem CID51663130
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid
SMILESCc1noc(C/C=N/c2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-8-12(16(19)20)11(21-15-8)6-7-14-10-4-2-9(3-5-10)13(17)18/h2-5,7H,6H2,1H3,(H,17,18)/b14-7+
InChIKeyRTUBZIRRNGKRAD-VGOFMYFVSA-N
XLogP2.53
TPSA118.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid?
The IUPAC name of 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid (CID 51663130) is 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid.
What is the SMILES notation for 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid?
The canonical SMILES for 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid is Cc1noc(C/C=N/c2ccc(C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid?
The InChIKey is RTUBZIRRNGKRAD-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-12(16(19)20)11(21-15-8)6-7-14-10-4-2-9(3-5-10)13(17)18/h2-5,7H,6H2,1H3,(H,17,18)/b14-7+.
What are the key properties of 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid?
4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid is sourced from PubChem (CID 51663130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).