3-phenyl-2,1-benzoxazole-5-carbaldehyde

C14H9NO2 — CID 738010

IUPAC3-phenyl-2,1-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C14H9NO2/c16-9-10-6-7-13-12(8-10)14(17-15-13)11-4-2-1-3-5-11/h1-9H
InChIKeyHBKIUYNVKNTXMD-UHFFFAOYSA-N
MW223.23 g/mol
LogP3.31
Rot. Bonds2

About 3-phenyl-2,1-benzoxazole-5-carbaldehyde

3-phenyl-2,1-benzoxazole-5-carbaldehyde (PubChem CID 738010) has the molecular formula C14H9NO2 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-phenyl-2,1-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-2,1-benzoxazole-5-carbaldehyde
PubChem CID738010
Molecular FormulaC14H9NO2
Molecular Weight223.23 g/mol
Exact Mass223.06
IUPAC Name3-phenyl-2,1-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C14H9NO2/c16-9-10-6-7-13-12(8-10)14(17-15-13)11-4-2-1-3-5-11/h1-9H
InChIKeyHBKIUYNVKNTXMD-UHFFFAOYSA-N
XLogP3.31
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 53.31
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-phenyl-2,1-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-phenyl-2,1-benzoxazole-5-carbaldehyde (CID 738010) is 3-phenyl-2,1-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-phenyl-2,1-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-phenyl-2,1-benzoxazole-5-carbaldehyde is O=Cc1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 3-phenyl-2,1-benzoxazole-5-carbaldehyde?
The InChIKey is HBKIUYNVKNTXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2/c16-9-10-6-7-13-12(8-10)14(17-15-13)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 3-phenyl-2,1-benzoxazole-5-carbaldehyde?
3-phenyl-2,1-benzoxazole-5-carbaldehyde has a molecular weight of 223.23 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,1-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 738010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).