tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate

C9H16BrN3O2 — CID 45117895

IUPACtert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC(CBr)N1
InChIInChI=1S/C9H16BrN3O2/c1-9(2,3)15-8(14)13-7-11-5-6(4-10)12-7/h6H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyKJJYBTMXDKJXKN-UHFFFAOYSA-N
MW278.15 g/mol
LogP1.23
Rot. Bonds1

About tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate

tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate (PubChem CID 45117895) has the molecular formula C9H16BrN3O2 and a molecular weight of 278.15 g/mol. Its IUPAC name is tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
PubChem CID45117895
Molecular FormulaC9H16BrN3O2
Molecular Weight278.15 g/mol
Exact Mass277.04
IUPAC Nametert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC(CBr)N1
InChIInChI=1S/C9H16BrN3O2/c1-9(2,3)15-8(14)13-7-11-5-6(4-10)12-7/h6H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyKJJYBTMXDKJXKN-UHFFFAOYSA-N
XLogP1.23
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(2-bromoethyl)carbamate;methane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate (CID 45117895) is tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NCC(CBr)N1.
What is the InChIKey of tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
The InChIKey is KJJYBTMXDKJXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2/c1-9(2,3)15-8(14)13-7-11-5-6(4-10)12-7/h6H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate?
tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate has a molecular weight of 278.15 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(bromomethyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate is sourced from PubChem (CID 45117895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).