3-amino-5-bromobenzaldehyde

C7H6BrNO — CID 53441955

IUPAC3-amino-5-bromobenzaldehyde
SMILESNc1cc(Br)cc(C=O)c1
InChIInChI=1S/C7H6BrNO/c8-6-1-5(4-10)2-7(9)3-6/h1-4H,9H2
InChIKeyAXYWMLWHFJNSEP-UHFFFAOYSA-N
MW200.04 g/mol
LogP1.84
Rot. Bonds1

About 3-amino-5-bromobenzaldehyde

3-amino-5-bromobenzaldehyde (PubChem CID 53441955) has the molecular formula C7H6BrNO and a molecular weight of 200.04 g/mol. Its IUPAC name is 3-amino-5-bromobenzaldehyde.

Molecular Properties

Compound Name3-amino-5-bromobenzaldehyde
PubChem CID53441955
Molecular FormulaC7H6BrNO
Molecular Weight200.04 g/mol
Exact Mass198.96
IUPAC Name3-amino-5-bromobenzaldehyde
SMILESNc1cc(Br)cc(C=O)c1
InChIInChI=1S/C7H6BrNO/c8-6-1-5(4-10)2-7(9)3-6/h1-4H,9H2
InChIKeyAXYWMLWHFJNSEP-UHFFFAOYSA-N
XLogP1.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromobenzaldehyde?
The IUPAC name of 3-amino-5-bromobenzaldehyde (CID 53441955) is 3-amino-5-bromobenzaldehyde.
What is the SMILES notation for 3-amino-5-bromobenzaldehyde?
The canonical SMILES for 3-amino-5-bromobenzaldehyde is Nc1cc(Br)cc(C=O)c1.
What is the InChIKey of 3-amino-5-bromobenzaldehyde?
The InChIKey is AXYWMLWHFJNSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO/c8-6-1-5(4-10)2-7(9)3-6/h1-4H,9H2.
What are the key properties of 3-amino-5-bromobenzaldehyde?
3-amino-5-bromobenzaldehyde has a molecular weight of 200.04 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromobenzaldehyde is sourced from PubChem (CID 53441955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).