potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide

C12H13Br2KO3 — CID 172865916

IUPACpotassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(C=O)c1.[Br-].[K+]
InChIInChI=1S/C12H13BrO3.BrH.K/c1-12(2,3)16-11(15)9-4-8(7-14)5-10(13)6-9;;/h4-7H,1-3H3;1H;/q;;+1/p-1
InChIKeyZZJGKRCSMXSXNN-UHFFFAOYSA-M
MW404.14 g/mol
LogP-2.78
Rot. Bonds2

About potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide

potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide (PubChem CID 172865916) has the molecular formula C12H13Br2KO3 and a molecular weight of 404.14 g/mol. Its IUPAC name is potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide.

Molecular Properties

Compound Namepotassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
PubChem CID172865916
Molecular FormulaC12H13Br2KO3
Molecular Weight404.14 g/mol
Exact Mass401.89
IUPAC Namepotassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(C=O)c1.[Br-].[K+]
InChIInChI=1S/C12H13BrO3.BrH.K/c1-12(2,3)16-11(15)9-4-8(7-14)5-10(13)6-9;;/h4-7H,1-3H3;1H;/q;;+1/p-1
InChIKeyZZJGKRCSMXSXNN-UHFFFAOYSA-M
XLogP-2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.14
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-5-(3-formylphenyl)benzoate
CID 170794854
tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
CID 155586673
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
CID 130350024
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
3,5-dibromobenzaldehyde;ethane
CID 145297632
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide?
The IUPAC name of potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide (CID 172865916) is potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide.
What is the SMILES notation for potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide?
The canonical SMILES for potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide is CC(C)(C)OC(=O)c1cc(Br)cc(C=O)c1.[Br-].[K+].
What is the InChIKey of potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide?
The InChIKey is ZZJGKRCSMXSXNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13BrO3.BrH.K/c1-12(2,3)16-11(15)9-4-8(7-14)5-10(13)6-9;;/h4-7H,1-3H3;1H;/q;;+1/p-1.
What are the key properties of potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide?
potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide has a molecular weight of 404.14 g/mol, XLogP of -2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide is sourced from PubChem (CID 172865916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).