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

C10H6N2O4S — CID 106926348

IUPAC5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1ncco1
InChIInChI=1S/C10H6N2O4S/c13-6-7-5-8(12(14)15)1-2-9(7)17-10-11-3-4-16-10/h1-6H
InChIKeyXHHPABLVPJJZLU-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.55
Rot. Bonds4

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

5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde (PubChem CID 106926348) has the molecular formula C10H6N2O4S and a molecular weight of 250.24 g/mol. Its IUPAC name is 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
PubChem CID106926348
Molecular FormulaC10H6N2O4S
Molecular Weight250.24 g/mol
Exact Mass250.00
IUPAC Name5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1ncco1
InChIInChI=1S/C10H6N2O4S/c13-6-7-5-8(12(14)15)1-2-9(7)17-10-11-3-4-16-10/h1-6H
InChIKeyXHHPABLVPJJZLU-UHFFFAOYSA-N
XLogP2.55
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571
2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926336
5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde
CID 126388983
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923378
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
CID 23102050
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
CID 137084881
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
2-chloro-5-nitropyridine-3-carbaldehyde
CID 88905670

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
The IUPAC name of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde (CID 106926348) is 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
The canonical SMILES for 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1ncco1.
What is the InChIKey of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
The InChIKey is XHHPABLVPJJZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4S/c13-6-7-5-8(12(14)15)1-2-9(7)17-10-11-3-4-16-10/h1-6H.
What are the key properties of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde has a molecular weight of 250.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 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)benzaldehyde is sourced from PubChem (CID 106926348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).