[(E)-4-bromobut-2-enyl] N-tert-butylcarbamate

C9H16BrNO2 — CID 175053366

IUPAC[(E)-4-bromobut-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C=C/CBr
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)/b5-4+
InChIKeyUSZBUNJOLKQYEA-SNAWJCMRSA-N
MW250.14 g/mol
LogP2.46
Rot. Bonds3

About [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate

[(E)-4-bromobut-2-enyl] N-tert-butylcarbamate (PubChem CID 175053366) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(E)-4-bromobut-2-enyl] N-tert-butylcarbamate
PubChem CID175053366
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name[(E)-4-bromobut-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C=C/CBr
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)/b5-4+
InChIKeyUSZBUNJOLKQYEA-SNAWJCMRSA-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 [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate?
The IUPAC name of [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate (CID 175053366) is [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate.
What is the SMILES notation for [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate?
The canonical SMILES for [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC/C=C/CBr.
What is the InChIKey of [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate?
The InChIKey is USZBUNJOLKQYEA-SNAWJCMRSA-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)/b5-4+.
What are the key properties of [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate?
[(E)-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 [(E)-4-bromobut-2-enyl] N-tert-butylcarbamate is sourced from PubChem (CID 175053366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).