3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde

C15H11NO2 — CID 2764245

IUPAC3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde
SMILESCc1ccc(-c2onc3ccc(C=O)cc23)cc1
InChIInChI=1S/C15H11NO2/c1-10-2-5-12(6-3-10)15-13-8-11(9-17)4-7-14(13)16-18-15/h2-9H,1H3
InChIKeyAKCMMYWXXNCXES-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.62
Rot. Bonds2

About 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde

3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde (PubChem CID 2764245) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde
PubChem CID2764245
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde
SMILESCc1ccc(-c2onc3ccc(C=O)cc23)cc1
InChIInChI=1S/C15H11NO2/c1-10-2-5-12(6-3-10)15-13-8-11(9-17)4-7-14(13)16-18-15/h2-9H,1H3
InChIKeyAKCMMYWXXNCXES-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde (CID 2764245) is 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde is Cc1ccc(-c2onc3ccc(C=O)cc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde?
The InChIKey is AKCMMYWXXNCXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-10-2-5-12(6-3-10)15-13-8-11(9-17)4-7-14(13)16-18-15/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde?
3-(4-methylphenyl)-2,1-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-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 2764245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).