tert-butyl 3,5-dicarbonochloridoylbenzoate

C13H12Cl2O4 — CID 58288787

IUPACtert-butyl 3,5-dicarbonochloridoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C13H12Cl2O4/c1-13(2,3)19-12(18)9-5-7(10(14)16)4-8(6-9)11(15)17/h4-6H,1-3H3
InChIKeyUWAZBRDDTXHCJY-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 3,5-dicarbonochloridoylbenzoate

tert-butyl 3,5-dicarbonochloridoylbenzoate (PubChem CID 58288787) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is tert-butyl 3,5-dicarbonochloridoylbenzoate.

Molecular Properties

Compound Nametert-butyl 3,5-dicarbonochloridoylbenzoate
PubChem CID58288787
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Nametert-butyl 3,5-dicarbonochloridoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C13H12Cl2O4/c1-13(2,3)19-12(18)9-5-7(10(14)16)4-8(6-9)11(15)17/h4-6H,1-3H3
InChIKeyUWAZBRDDTXHCJY-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 59419963
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
CID 155586673
tert-butyl 2,6-bis(ethenyl)pyridine-4-carboxylate
CID 67027096
CID 162139404
CID 162139404
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
CID 172648442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dicarbonochloridoylbenzoate?
The IUPAC name of tert-butyl 3,5-dicarbonochloridoylbenzoate (CID 58288787) is tert-butyl 3,5-dicarbonochloridoylbenzoate.
What is the SMILES notation for tert-butyl 3,5-dicarbonochloridoylbenzoate?
The canonical SMILES for tert-butyl 3,5-dicarbonochloridoylbenzoate is CC(C)(C)OC(=O)c1cc(C(=O)Cl)cc(C(=O)Cl)c1.
What is the InChIKey of tert-butyl 3,5-dicarbonochloridoylbenzoate?
The InChIKey is UWAZBRDDTXHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c1-13(2,3)19-12(18)9-5-7(10(14)16)4-8(6-9)11(15)17/h4-6H,1-3H3.
What are the key properties of tert-butyl 3,5-dicarbonochloridoylbenzoate?
tert-butyl 3,5-dicarbonochloridoylbenzoate has a molecular weight of 303.14 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dicarbonochloridoylbenzoate is sourced from PubChem (CID 58288787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).