2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde

C11H10BrN3O2 — CID 87707717

IUPAC2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde
SMILESCCOC(C=O)c1nnc2ccc(Br)cc2n1
InChIInChI=1S/C11H10BrN3O2/c1-2-17-10(6-16)11-13-9-5-7(12)3-4-8(9)14-15-11/h3-6,10H,2H2,1H3
InChIKeyWECNRENDISEHKW-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.06
Rot. Bonds4

About 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde

2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde (PubChem CID 87707717) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde.

Molecular Properties

Compound Name2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde
PubChem CID87707717
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde
SMILESCCOC(C=O)c1nnc2ccc(Br)cc2n1
InChIInChI=1S/C11H10BrN3O2/c1-2-17-10(6-16)11-13-9-5-7(12)3-4-8(9)14-15-11/h3-6,10H,2H2,1H3
InChIKeyWECNRENDISEHKW-UHFFFAOYSA-N
XLogP2.06
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-[1-(1-ethoxyethyl)pyrazol-4-yl]quinoxaline
CID 164521994
2-bromo-2-(7-bromoquinolin-3-yl)acetaldehyde
CID 88924140
2-(6-bromoquinolin-2-yl)oxyacetaldehyde
CID 54381903
5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole
CID 67992646
2-bromo-8-chlorophenazine
CID 119028483
2-bromo-8-propan-2-ylphenazine
CID 119028481
ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate
CID 175048880
5-bromo-1-ethylbenzimidazole-2-carbaldehyde
CID 63772017
2-(4-bromo-2-fluorophenyl)butanal
CID 130820553
7-bromo-3-ethylquinolin-2-amine;hydrochloride
CID 43866055
6-bromo-3-ethyl-N-propan-2-ylcinnolin-4-amine;formic acid
CID 175032908
4-bromo-2-(1-oxopropan-2-yl)benzaldehyde
CID 134640143

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde?
The IUPAC name of 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde (CID 87707717) is 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde.
What is the SMILES notation for 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde?
The canonical SMILES for 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde is CCOC(C=O)c1nnc2ccc(Br)cc2n1.
What is the InChIKey of 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde?
The InChIKey is WECNRENDISEHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-2-17-10(6-16)11-13-9-5-7(12)3-4-8(9)14-15-11/h3-6,10H,2H2,1H3.
What are the key properties of 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde?
2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde has a molecular weight of 296.12 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde is sourced from PubChem (CID 87707717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).