3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde

C8H5BrN2O2 — CID 139560650

IUPAC3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde
SMILESNc1noc2c(Br)cc(C=O)cc12
InChIInChI=1S/C8H5BrN2O2/c9-6-2-4(3-12)1-5-7(6)13-11-8(5)10/h1-3H,(H2,10,11)
InChIKeyFFVWPQDMTOXRGH-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.99
Rot. Bonds1

About 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde

3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde (PubChem CID 139560650) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde
PubChem CID139560650
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde
SMILESNc1noc2c(Br)cc(C=O)cc12
InChIInChI=1S/C8H5BrN2O2/c9-6-2-4(3-12)1-5-7(6)13-11-8(5)10/h1-3H,(H2,10,11)
InChIKeyFFVWPQDMTOXRGH-UHFFFAOYSA-N
XLogP1.99
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-bromo-1,3-benzoxazole-5-carbaldehyde
CID 83892462
7-bromo-2,3-dimethylindazole-5-carbaldehyde
CID 117110361
3-amino-5-bromobenzaldehyde
CID 53441955
3,5-dibromo-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 107738404
3,5-dibromo-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 107738118
3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 107738411
2,6-dibromo-4-formylbenzonitrile
CID 163366052
3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
CID 91902685
3,5-dibromo-4-(3-bromopropoxy)benzaldehyde
CID 86075409
4-bromo-1H-indole-6-carbaldehyde
CID 172740463
7-bromodibenzofuran-3-carbaldehyde
CID 59412938
3,5-dibromo-4-cyclopentyloxybenzaldehyde
CID 107738345

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde (CID 139560650) is 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde is Nc1noc2c(Br)cc(C=O)cc12.
What is the InChIKey of 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is FFVWPQDMTOXRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-6-2-4(3-12)1-5-7(6)13-11-8(5)10/h1-3H,(H2,10,11).
What are the key properties of 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde?
3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 241.04 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-bromo-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 139560650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).