tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate

C13H15BrN2O4 — CID 5399894

IUPACtert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H15BrN2O4/c1-13(2,3)20-12(17)16-15-6-8-4-10-11(5-9(8)14)19-7-18-10/h4-6H,7H2,1-3H3,(H,16,17)/b15-6-
InChIKeyLSRKOTGFYABWEM-UUASQNMZSA-N
MW343.18 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate

tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate (PubChem CID 5399894) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate
PubChem CID5399894
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Nametert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H15BrN2O4/c1-13(2,3)20-12(17)16-15-6-8-4-10-11(5-9(8)14)19-7-18-10/h4-6H,7H2,1-3H3,(H,16,17)/b15-6-
InChIKeyLSRKOTGFYABWEM-UUASQNMZSA-N
XLogP3.04
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate (CID 5399894) is tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
The InChIKey is LSRKOTGFYABWEM-UUASQNMZSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-13(2,3)20-12(17)16-15-6-8-4-10-11(5-9(8)14)19-7-18-10/h4-6H,7H2,1-3H3,(H,16,17)/b15-6-.
What are the key properties of tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate?
tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate has a molecular weight of 343.18 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]carbamate is sourced from PubChem (CID 5399894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).