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

C9H7N3O3S — CID 106921390

IUPAC5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc([N+](=O)[O-])ccc1Sc1ncco1
InChIInChI=1S/C9H7N3O3S/c10-7-5-6(12(13)14)1-2-8(7)16-9-11-3-4-15-9/h1-5H,10H2
InChIKeyMISHAUVDNSZFOU-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.32
Rot. Bonds3

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

5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921390) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921390
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1cc([N+](=O)[O-])ccc1Sc1ncco1
InChIInChI=1S/C9H7N3O3S/c10-7-5-6(12(13)14)1-2-8(7)16-9-11-3-4-15-9/h1-5H,10H2
InChIKeyMISHAUVDNSZFOU-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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921390) is 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1cc([N+](=O)[O-])ccc1Sc1ncco1.
What is the InChIKey of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is MISHAUVDNSZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c10-7-5-6(12(13)14)1-2-8(7)16-9-11-3-4-15-9/h1-5H,10H2.
What are the key properties of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline?
5-nitro-2-(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 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).