4-bromobut-2-enyl N-tert-butylcarbamate

C9H16BrNO2 — CID 155025853

IUPAC4-bromobut-2-enyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC=CCBr
InChIInChI=1S/C9H16BrNO2/c1-9(2,3)11-8(12)13-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)
InChIKeyUSZBUNJOLKQYEA-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.46
Rot. Bonds3

About 4-bromobut-2-enyl N-tert-butylcarbamate

4-bromobut-2-enyl N-tert-butylcarbamate (PubChem CID 155025853) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 4-bromobut-2-enyl N-tert-butylcarbamate.

Molecular Properties

Compound Name4-bromobut-2-enyl N-tert-butylcarbamate
PubChem CID155025853
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name4-bromobut-2-enyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC=CCBr
InChIInChI=1S/C9H16BrNO2/c1-9(2,3)11-8(12)13-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)
InChIKeyUSZBUNJOLKQYEA-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-2-enyl N-tert-butylcarbamate?
The IUPAC name of 4-bromobut-2-enyl N-tert-butylcarbamate (CID 155025853) is 4-bromobut-2-enyl N-tert-butylcarbamate.
What is the SMILES notation for 4-bromobut-2-enyl N-tert-butylcarbamate?
The canonical SMILES for 4-bromobut-2-enyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC=CCBr.
What is the InChIKey of 4-bromobut-2-enyl N-tert-butylcarbamate?
The InChIKey is USZBUNJOLKQYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-9(2,3)11-8(12)13-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12).
What are the key properties of 4-bromobut-2-enyl N-tert-butylcarbamate?
4-bromobut-2-enyl N-tert-butylcarbamate has a molecular weight of 250.14 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-2-enyl N-tert-butylcarbamate is sourced from PubChem (CID 155025853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).