3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde

C15H11NO2 — CID 105498862

IUPAC3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde
SMILESCc1ccccc1-c1noc2ccc(C=O)cc12
InChIInChI=1S/C15H11NO2/c1-10-4-2-3-5-12(10)15-13-8-11(9-17)6-7-14(13)18-16-15/h2-9H,1H3
InChIKeyXXLAQCHWIBLBLC-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.62
Rot. Bonds2

About 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde

3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 105498862) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde
PubChem CID105498862
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde
SMILESCc1ccccc1-c1noc2ccc(C=O)cc12
InChIInChI=1S/C15H11NO2/c1-10-4-2-3-5-12(10)15-13-8-11(9-17)6-7-14(13)18-16-15/h2-9H,1H3
InChIKeyXXLAQCHWIBLBLC-UHFFFAOYSA-N
XLogP3.62
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanide;holmium;5-(2-methylphenyl)-1,2-oxazole-3-carbaldehyde
CID 178138249
9,10-dimethylanthracene-2-carbaldehyde
CID 135149055
5-methyl-4-(2-methylphenyl)-1,3-oxazole-2-carbaldehyde
CID 105453412
2-([1,2]oxazolo[4,5-c]pyridin-3-yl)benzaldehyde
CID 18357679
3-tert-butyl-1,2-benzoxazole-6-carbaldehyde
CID 105455201
3-methyl-2,1-benzoxazole-6-carbaldehyde
CID 105431537
2-(1,2-benzoxazol-3-yl)-5-chlorobenzaldehyde
CID 18357650
3-[2-(3-methyl-2-pyridinyl)phenyl]benzaldehyde
CID 101484280
[(1S)-1-[2-(6-formyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174160802
3-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde
CID 18357528
4,5-bis(2-methylphenyl)oxadiazole
CID 21443592
4-chloro-3-(2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 84700371

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde (CID 105498862) is 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde is Cc1ccccc1-c1noc2ccc(C=O)cc12.
What is the InChIKey of 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is XXLAQCHWIBLBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-10-4-2-3-5-12(10)15-13-8-11(9-17)6-7-14(13)18-16-15/h2-9H,1H3.
What are the key properties of 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde?
3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 237.26 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 105498862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).