3-bromo-5-methanimidoylbenzaldehyde

C8H6BrNO — CID 139323082

IUPAC3-bromo-5-methanimidoylbenzaldehyde
SMILES[H]/N=C/c1cc(Br)cc(C=O)c1
InChIInChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5,10H/b10-4+
InChIKeyNZSWGKRTWGFJCY-ONNFQVAWSA-N
MW212.05 g/mol
LogP2.26
Rot. Bonds2

About 3-bromo-5-methanimidoylbenzaldehyde

3-bromo-5-methanimidoylbenzaldehyde (PubChem CID 139323082) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 3-bromo-5-methanimidoylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methanimidoylbenzaldehyde
PubChem CID139323082
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name3-bromo-5-methanimidoylbenzaldehyde
SMILES[H]/N=C/c1cc(Br)cc(C=O)c1
InChIInChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5,10H/b10-4+
InChIKeyNZSWGKRTWGFJCY-ONNFQVAWSA-N
XLogP2.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methanimidoylbenzaldehyde?
The IUPAC name of 3-bromo-5-methanimidoylbenzaldehyde (CID 139323082) is 3-bromo-5-methanimidoylbenzaldehyde.
What is the SMILES notation for 3-bromo-5-methanimidoylbenzaldehyde?
The canonical SMILES for 3-bromo-5-methanimidoylbenzaldehyde is [H]/N=C/c1cc(Br)cc(C=O)c1.
What is the InChIKey of 3-bromo-5-methanimidoylbenzaldehyde?
The InChIKey is NZSWGKRTWGFJCY-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5,10H/b10-4+.
What are the key properties of 3-bromo-5-methanimidoylbenzaldehyde?
3-bromo-5-methanimidoylbenzaldehyde has a molecular weight of 212.05 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methanimidoylbenzaldehyde is sourced from PubChem (CID 139323082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).