tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate

C9H15Br2NO2 — CID 546635

IUPACtert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate
SMILESCC(C=C(Br)Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15Br2NO2/c1-6(5-7(10)11)12-8(13)14-9(2,3)4/h5-6H,1-4H3,(H,12,13)
InChIKeyMSKJXHWGOZROHF-UHFFFAOYSA-N
MW329.03 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate

tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate (PubChem CID 546635) has the molecular formula C9H15Br2NO2 and a molecular weight of 329.03 g/mol. Its IUPAC name is tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate
PubChem CID546635
Molecular FormulaC9H15Br2NO2
Molecular Weight329.03 g/mol
Exact Mass326.95
IUPAC Nametert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate
SMILESCC(C=C(Br)Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15Br2NO2/c1-6(5-7(10)11)12-8(13)14-9(2,3)4/h5-6H,1-4H3,(H,12,13)
InChIKeyMSKJXHWGOZROHF-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.03
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate (CID 546635) is tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate is CC(C=C(Br)Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate?
The InChIKey is MSKJXHWGOZROHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2NO2/c1-6(5-7(10)11)12-8(13)14-9(2,3)4/h5-6H,1-4H3,(H,12,13).
What are the key properties of tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate?
tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate has a molecular weight of 329.03 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-dibromobut-3-en-2-yl)carbamate is sourced from PubChem (CID 546635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).