tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

C14H18BrNO2 — CID 58247994

IUPACtert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h5-6,8,12H,4,7H2,1-3H3,(H,16,17)
InChIKeyLFSNVJDYBBIPHH-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (PubChem CID 58247994) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
PubChem CID58247994
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nametert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h5-6,8,12H,4,7H2,1-3H3,(H,16,17)
InChIKeyLFSNVJDYBBIPHH-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (CID 58247994) is tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The InChIKey is LFSNVJDYBBIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h5-6,8,12H,4,7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate has a molecular weight of 312.21 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is sourced from PubChem (CID 58247994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).