7-bromo-1,2-benzoxazole-4-carbaldehyde

C8H4BrNO2 — CID 117109919

IUPAC7-bromo-1,2-benzoxazole-4-carbaldehyde
SMILESO=Cc1ccc(Br)c2oncc12
InChIInChI=1S/C8H4BrNO2/c9-7-2-1-5(4-11)6-3-10-12-8(6)7/h1-4H
InChIKeyABHBWZOZDXTVAX-UHFFFAOYSA-N
MW226.03 g/mol
LogP2.40
Rot. Bonds1

About 7-bromo-1,2-benzoxazole-4-carbaldehyde

7-bromo-1,2-benzoxazole-4-carbaldehyde (PubChem CID 117109919) has the molecular formula C8H4BrNO2 and a molecular weight of 226.03 g/mol. Its IUPAC name is 7-bromo-1,2-benzoxazole-4-carbaldehyde.

Molecular Properties

Compound Name7-bromo-1,2-benzoxazole-4-carbaldehyde
PubChem CID117109919
Molecular FormulaC8H4BrNO2
Molecular Weight226.03 g/mol
Exact Mass224.94
IUPAC Name7-bromo-1,2-benzoxazole-4-carbaldehyde
SMILESO=Cc1ccc(Br)c2oncc12
InChIInChI=1S/C8H4BrNO2/c9-7-2-1-5(4-11)6-3-10-12-8(6)7/h1-4H
InChIKeyABHBWZOZDXTVAX-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

7-bromo-1,2-benzoxazole-4-carboxylic acid
CID 117109891
5-(2-bromophenyl)-1,2-oxazole-4-carbaldehyde
CID 82382423
4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
CID 158185704
4-bromo-2-methoxybenzene-1,3-dicarbaldehyde
CID 171003528
4-amino-6-bromoquinoline-3-carbaldehyde
CID 144846091
2-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzaldehyde
CID 171089629
7-bromo-1-oxo-2,3-dihydroindene-4-carbaldehyde
CID 135270965
2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbenzaldehyde
CID 131734421
5-bromonaphthalene-1,6-dicarbaldehyde
CID 22151791
4-bromo-2-fluoro-3-methylbenzaldehyde
CID 99769903
6-bromo-7-ethyl-1,2-benzoxazole
CID 130064075
7-bromo-1,3-benzoxazole-2-carbaldehyde
CID 53408473

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2-benzoxazole-4-carbaldehyde?
The IUPAC name of 7-bromo-1,2-benzoxazole-4-carbaldehyde (CID 117109919) is 7-bromo-1,2-benzoxazole-4-carbaldehyde.
What is the SMILES notation for 7-bromo-1,2-benzoxazole-4-carbaldehyde?
The canonical SMILES for 7-bromo-1,2-benzoxazole-4-carbaldehyde is O=Cc1ccc(Br)c2oncc12.
What is the InChIKey of 7-bromo-1,2-benzoxazole-4-carbaldehyde?
The InChIKey is ABHBWZOZDXTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2/c9-7-2-1-5(4-11)6-3-10-12-8(6)7/h1-4H.
What are the key properties of 7-bromo-1,2-benzoxazole-4-carbaldehyde?
7-bromo-1,2-benzoxazole-4-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 7-bromo-1,2-benzoxazole-4-carbaldehyde is sourced from PubChem (CID 117109919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).