4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde

C10H7BrN2O2S — CID 63801877

IUPAC4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2cc(Br)ccc2C=O)o1
InChIInChI=1S/C10H7BrN2O2S/c1-6-12-13-10(15-6)16-9-4-8(11)3-2-7(9)5-14/h2-5H,1H3
InChIKeyIXNNSHAIVAKZCP-UHFFFAOYSA-N
MW299.15 g/mol
LogP3.10
Rot. Bonds3

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

4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde (PubChem CID 63801877) has the molecular formula C10H7BrN2O2S and a molecular weight of 299.15 g/mol. Its IUPAC name is 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
PubChem CID63801877
Molecular FormulaC10H7BrN2O2S
Molecular Weight299.15 g/mol
Exact Mass297.94
IUPAC Name4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2cc(Br)ccc2C=O)o1
InChIInChI=1S/C10H7BrN2O2S/c1-6-12-13-10(15-6)16-9-4-8(11)3-2-7(9)5-14/h2-5H,1H3
InChIKeyIXNNSHAIVAKZCP-UHFFFAOYSA-N
XLogP3.10
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The IUPAC name of 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde (CID 63801877) is 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde is Cc1nnc(Sc2cc(Br)ccc2C=O)o1.
What is the InChIKey of 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The InChIKey is IXNNSHAIVAKZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S/c1-6-12-13-10(15-6)16-9-4-8(11)3-2-7(9)5-14/h2-5H,1H3.
What are the key properties of 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde has a molecular weight of 299.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 63801877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).