tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate

C9H16BrNO2 — CID 146427601

IUPACtert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate
SMILESC=C(CBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16BrNO2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h1,5-6H2,2-4H3,(H,11,12)
InChIKeyLAZAENBZYFVMFR-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate

tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate (PubChem CID 146427601) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate
PubChem CID146427601
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Nametert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate
SMILESC=C(CBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16BrNO2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h1,5-6H2,2-4H3,(H,11,12)
InChIKeyLAZAENBZYFVMFR-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 tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate (CID 146427601) is tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate is C=C(CBr)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate?
The InChIKey is LAZAENBZYFVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h1,5-6H2,2-4H3,(H,11,12).
What are the key properties of tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate?
tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate 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 tert-butyl N-[2-(bromomethyl)prop-2-enyl]carbamate is sourced from PubChem (CID 146427601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).