5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde

C16H11N3O5S — CID 126388983

IUPAC5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(COc2ccccc2)o1
InChIInChI=1S/C16H11N3O5S/c20-9-11-8-12(19(21)22)6-7-14(11)25-16-18-17-15(24-16)10-23-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyBBCYPMLFDQBULD-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.52
Rot. Bonds7

About 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde

5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde (PubChem CID 126388983) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde
PubChem CID126388983
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Name5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(COc2ccccc2)o1
InChIInChI=1S/C16H11N3O5S/c20-9-11-8-12(19(21)22)6-7-14(11)25-16-18-17-15(24-16)10-23-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyBBCYPMLFDQBULD-UHFFFAOYSA-N
XLogP3.52
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1265035
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348
S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
CID 56968609
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571
2-(phenoxymethyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole
CID 5019266
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 92644547
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
CID 137084881

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde?
The IUPAC name of 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde (CID 126388983) is 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde.
What is the SMILES notation for 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde?
The canonical SMILES for 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(COc2ccccc2)o1.
What is the InChIKey of 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde?
The InChIKey is BBCYPMLFDQBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c20-9-11-8-12(19(21)22)6-7-14(11)25-16-18-17-15(24-16)10-23-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde?
5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde has a molecular weight of 357.35 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde is sourced from PubChem (CID 126388983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).