3-amino-5-bromo-2,4-dimethylbenzaldehyde

C9H10BrNO — CID 129108724

IUPAC3-amino-5-bromo-2,4-dimethylbenzaldehyde
SMILESCc1c(Br)cc(C=O)c(C)c1N
InChIInChI=1S/C9H10BrNO/c1-5-7(4-12)3-8(10)6(2)9(5)11/h3-4H,11H2,1-2H3
InChIKeyRGYXLXLUADDUKM-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.46
Rot. Bonds1

About 3-amino-5-bromo-2,4-dimethylbenzaldehyde

3-amino-5-bromo-2,4-dimethylbenzaldehyde (PubChem CID 129108724) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 3-amino-5-bromo-2,4-dimethylbenzaldehyde.

Molecular Properties

Compound Name3-amino-5-bromo-2,4-dimethylbenzaldehyde
PubChem CID129108724
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name3-amino-5-bromo-2,4-dimethylbenzaldehyde
SMILESCc1c(Br)cc(C=O)c(C)c1N
InChIInChI=1S/C9H10BrNO/c1-5-7(4-12)3-8(10)6(2)9(5)11/h3-4H,11H2,1-2H3
InChIKeyRGYXLXLUADDUKM-UHFFFAOYSA-N
XLogP2.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.46
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-bromo-2,4-dimethylbenzaldehyde?
The IUPAC name of 3-amino-5-bromo-2,4-dimethylbenzaldehyde (CID 129108724) is 3-amino-5-bromo-2,4-dimethylbenzaldehyde.
What is the SMILES notation for 3-amino-5-bromo-2,4-dimethylbenzaldehyde?
The canonical SMILES for 3-amino-5-bromo-2,4-dimethylbenzaldehyde is Cc1c(Br)cc(C=O)c(C)c1N.
What is the InChIKey of 3-amino-5-bromo-2,4-dimethylbenzaldehyde?
The InChIKey is RGYXLXLUADDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-5-7(4-12)3-8(10)6(2)9(5)11/h3-4H,11H2,1-2H3.
What are the key properties of 3-amino-5-bromo-2,4-dimethylbenzaldehyde?
3-amino-5-bromo-2,4-dimethylbenzaldehyde has a molecular weight of 228.09 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2,4-dimethylbenzaldehyde is sourced from PubChem (CID 129108724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).