2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde

C14H8BrNO2 — CID 164915558

IUPAC2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1noc2cccc(Br)c12
InChIInChI=1S/C14H8BrNO2/c15-11-6-3-7-12-13(11)14(16-18-12)10-5-2-1-4-9(10)8-17/h1-8H
InChIKeyPYWAZWRWEBBPSM-UHFFFAOYSA-N
MW302.13 g/mol
LogP4.07
Rot. Bonds2

About 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde

2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde (PubChem CID 164915558) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde
PubChem CID164915558
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1noc2cccc(Br)c12
InChIInChI=1S/C14H8BrNO2/c15-11-6-3-7-12-13(11)14(16-18-12)10-5-2-1-4-9(10)8-17/h1-8H
InChIKeyPYWAZWRWEBBPSM-UHFFFAOYSA-N
XLogP4.07
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 54.07
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 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde?
The IUPAC name of 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde (CID 164915558) is 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde.
What is the SMILES notation for 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde?
The canonical SMILES for 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde is O=Cc1ccccc1-c1noc2cccc(Br)c12.
What is the InChIKey of 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde?
The InChIKey is PYWAZWRWEBBPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-11-6-3-7-12-13(11)14(16-18-12)10-5-2-1-4-9(10)8-17/h1-8H.
What are the key properties of 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde?
2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde has a molecular weight of 302.13 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-benzoxazol-3-yl)benzaldehyde is sourced from PubChem (CID 164915558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).