2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline

C9H7N3O3S — CID 106928236

IUPAC2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Sc2ncco2)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3S/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H,10H2
InChIKeyMENKJHQSJCRKOI-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.32
Rot. Bonds3

About 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline

2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106928236) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106928236
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Sc2ncco2)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3S/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H,10H2
InChIKeyMENKJHQSJCRKOI-UHFFFAOYSA-N
XLogP2.32
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.32
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'}

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Related Compounds

5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-Fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
3,4-Difluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921418
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921440
4-Fluoro-5-iodo-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921445
2,4-Difluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921449
2-(3-Fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923336
2-(3-Fluoro-5-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923378
2-(2,6-Difluoro-4-nitrophenyl)sulfanyl-1,3-oxazole
CID 121588619
2-(4-Bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106898498
4-(1,3-Oxazol-2-ylsulfanyl)aniline
CID 106921302

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106928236) is 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1cccc(Sc2ncco2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is MENKJHQSJCRKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H,10H2.
What are the key properties of 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline?
2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 237.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106928236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).