2-bromo-1,3-benzoxazole-6-carbaldehyde

C8H4BrNO2 — CID 119010083

IUPAC2-bromo-1,3-benzoxazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(Br)oc2c1
InChIInChI=1S/C8H4BrNO2/c9-8-10-6-2-1-5(4-11)3-7(6)12-8/h1-4H
InChIKeyUDOULXRRNFNPMP-UHFFFAOYSA-N
MW226.03 g/mol
LogP2.40
Rot. Bonds1

About 2-bromo-1,3-benzoxazole-6-carbaldehyde

2-bromo-1,3-benzoxazole-6-carbaldehyde (PubChem CID 119010083) has the molecular formula C8H4BrNO2 and a molecular weight of 226.03 g/mol. Its IUPAC name is 2-bromo-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name2-bromo-1,3-benzoxazole-6-carbaldehyde
PubChem CID119010083
Molecular FormulaC8H4BrNO2
Molecular Weight226.03 g/mol
Exact Mass224.94
IUPAC Name2-bromo-1,3-benzoxazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(Br)oc2c1
InChIInChI=1S/C8H4BrNO2/c9-8-10-6-2-1-5(4-11)3-7(6)12-8/h1-4H
InChIKeyUDOULXRRNFNPMP-UHFFFAOYSA-N
XLogP2.40
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 52.40
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

2-nitro-1,3-benzoxazole-6-carbaldehyde
CID 130953589
6-formyl-1,3-benzoxazole-2-sulfonyl chloride
CID 131279799
2-(4-chlorophenyl)-1,3-benzoxazole-6-carbaldehyde
CID 12703739
7-oxophenoxazine-3-carbaldehyde
CID 18627781
2-bromo-N,N-dimethyl-1,3-benzoxazol-6-amine
CID 83382789
7-bromodibenzofuran-3-carbaldehyde
CID 59412938
4-(6-fluoro-1,3-benzoxazol-2-yl)benzaldehyde
CID 142573895
2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde
CID 118831518
2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde
CID 119012652
2-amino-1,3-benzoxazole-5-carbaldehyde
CID 75488501
3-bromo-2-fluoro-1-benzofuran-6-carbaldehyde
CID 71378043
2-pyridin-2-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158867

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-benzoxazole-6-carbaldehyde?
The IUPAC name of 2-bromo-1,3-benzoxazole-6-carbaldehyde (CID 119010083) is 2-bromo-1,3-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 2-bromo-1,3-benzoxazole-6-carbaldehyde?
The canonical SMILES for 2-bromo-1,3-benzoxazole-6-carbaldehyde is O=Cc1ccc2nc(Br)oc2c1.
What is the InChIKey of 2-bromo-1,3-benzoxazole-6-carbaldehyde?
The InChIKey is UDOULXRRNFNPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2/c9-8-10-6-2-1-5(4-11)3-7(6)12-8/h1-4H.
What are the key properties of 2-bromo-1,3-benzoxazole-6-carbaldehyde?
2-bromo-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 226.03 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 119010083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).