tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate

C16H17BrClN3O2 — CID 156701730

IUPACtert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1c1nc(Br)c(Cl)[nH]1
InChIInChI=1S/C16H17BrClN3O2/c1-16(2,3)23-15(22)21-8-9-6-4-5-7-10(9)11(21)14-19-12(17)13(18)20-14/h4-7,11H,8H2,1-3H3,(H,19,20)
InChIKeyRNYRZAZATIKUNY-UHFFFAOYSA-N
MW398.69 g/mol
LogP4.67
Rot. Bonds1

About tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 156701730) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID156701730
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Nametert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1c1nc(Br)c(Cl)[nH]1
InChIInChI=1S/C16H17BrClN3O2/c1-16(2,3)23-15(22)21-8-9-6-4-5-7-10(9)11(21)14-19-12(17)13(18)20-14/h4-7,11H,8H2,1-3H3,(H,19,20)
InChIKeyRNYRZAZATIKUNY-UHFFFAOYSA-N
XLogP4.67
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate (CID 156701730) is tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C1c1nc(Br)c(Cl)[nH]1.
What is the InChIKey of tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is RNYRZAZATIKUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2/c1-16(2,3)23-15(22)21-8-9-6-4-5-7-10(9)11(21)14-19-12(17)13(18)20-14/h4-7,11H,8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 398.69 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 156701730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).