2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

C10H6N2O5S — CID 106921088

IUPAC2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncco2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O5S/c13-9(14)7-2-1-6(5-8(7)12(15)16)18-10-11-3-4-17-10/h1-5H,(H,13,14)
InChIKeyQBXRTIZQYGEQLG-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.43
Rot. Bonds4

About 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (PubChem CID 106921088) has the molecular formula C10H6N2O5S and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
PubChem CID106921088
Molecular FormulaC10H6N2O5S
Molecular Weight266.23 g/mol
Exact Mass266.00
IUPAC Name2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncco2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O5S/c13-9(14)7-2-1-6(5-8(7)12(15)16)18-10-11-3-4-17-10/h1-5H,(H,13,14)
InChIKeyQBXRTIZQYGEQLG-UHFFFAOYSA-N
XLogP2.43
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.43
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'}

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Related Compounds

2-Fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921096
2-Amino-3-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921117
2-Amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106924115
4-Fluoro-2-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 113893284
2-Fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 113893291
2-Nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-Nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921070
4-Nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921078
3-Nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921081
4-Nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921084
3-Nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921094
2-Nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921103

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (CID 106921088) is 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Sc2ncco2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The InChIKey is QBXRTIZQYGEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5S/c13-9(14)7-2-1-6(5-8(7)12(15)16)18-10-11-3-4-17-10/h1-5H,(H,13,14).
What are the key properties of 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid has a molecular weight of 266.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 106921088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).