(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate

C12H13BrO3 — CID 134095044

IUPAC(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C12H13BrO3/c1-12(2,3)11(15)16-10-5-4-9(13)6-8(10)7-14/h4-7H,1-3H3
InChIKeyZNTZSIUSWZBZGQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.21
Rot. Bonds2

About (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate

(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate (PubChem CID 134095044) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
PubChem CID134095044
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C12H13BrO3/c1-12(2,3)11(15)16-10-5-4-9(13)6-8(10)7-14/h4-7H,1-3H3
InChIKeyZNTZSIUSWZBZGQ-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate
CID 819207
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
[4-bromo-2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,2-dimethylpropanoate
CID 4137892
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
CID 114493960
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(4-bromo-2-formylphenyl) ditert-butyl phosphate
CID 71414096
2-(4-bromo-2-formylphenoxy)-N-(tert-butylcarbamoyl)acetamide
CID 7819916
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate (CID 134095044) is (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(Br)cc1C=O.
What is the InChIKey of (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate?
The InChIKey is ZNTZSIUSWZBZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-12(2,3)11(15)16-10-5-4-9(13)6-8(10)7-14/h4-7H,1-3H3.
What are the key properties of (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate?
(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate has a molecular weight of 285.14 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-formylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 134095044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).