tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate

C16H20BrNO3 — CID 67132756

IUPACtert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(Br)cccc2CC1=O
InChIInChI=1S/C16H20BrNO3/c1-16(2,3)21-15(20)18-13-8-7-11-10(9-14(13)19)5-4-6-12(11)17/h4-6,13H,7-9H2,1-3H3,(H,18,20)
InChIKeyZNCJMMVKCNIAGU-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate

tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate (PubChem CID 67132756) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
PubChem CID67132756
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nametert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(Br)cccc2CC1=O
InChIInChI=1S/C16H20BrNO3/c1-16(2,3)21-15(20)18-13-8-7-11-10(9-14(13)19)5-4-6-12(11)17/h4-6,13H,7-9H2,1-3H3,(H,18,20)
InChIKeyZNCJMMVKCNIAGU-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?
The IUPAC name of tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate (CID 67132756) is tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2c(Br)cccc2CC1=O.
What is the InChIKey of tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?
The InChIKey is ZNCJMMVKCNIAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-16(2,3)21-15(20)18-13-8-7-11-10(9-14(13)19)5-4-6-12(11)17/h4-6,13H,7-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?
tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate has a molecular weight of 354.24 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate is sourced from PubChem (CID 67132756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).