2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline

C10H9N3O3S — CID 106925531

IUPAC2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ncco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3S/c11-8-5-7(1-2-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6,11H2
InChIKeyGPXMATWJHLOYMY-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.46
Rot. Bonds4

About 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline

2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline (PubChem CID 106925531) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
PubChem CID106925531
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ncco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3S/c11-8-5-7(1-2-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6,11H2
InChIKeyGPXMATWJHLOYMY-UHFFFAOYSA-N
XLogP2.46
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline 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-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
CID 107756546
3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786714
[4-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]methanol
CID 106923568
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
5-(bromomethyl)-2-nitroaniline
CID 91281437
3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921777
4-(1,3-oxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 106922512
[2-methoxy-4-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 106923784
4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921858
3-(3-amino-4-nitrophenyl)propanal
CID 59736875

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline (CID 106925531) is 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline is Nc1cc(CSc2ncco2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The InChIKey is GPXMATWJHLOYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c11-8-5-7(1-2-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6,11H2.
What are the key properties of 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline has a molecular weight of 251.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 106925531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).