tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate

C11H16BrN3O — CID 137433936

IUPACtert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate
SMILES[H]/N=C(\OC(C)(C)C)N(C)c1cncc(Br)c1
InChIInChI=1S/C11H16BrN3O/c1-11(2,3)16-10(13)15(4)9-5-8(12)6-14-7-9/h5-7,13H,1-4H3/b13-10-
InChIKeyFIIYWIBKFZGOSA-RAXLEYEMSA-N
MW286.17 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate

tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate (PubChem CID 137433936) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate
PubChem CID137433936
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Nametert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate
SMILES[H]/N=C(\OC(C)(C)C)N(C)c1cncc(Br)c1
InChIInChI=1S/C11H16BrN3O/c1-11(2,3)16-10(13)15(4)9-5-8(12)6-14-7-9/h5-7,13H,1-4H3/b13-10-
InChIKeyFIIYWIBKFZGOSA-RAXLEYEMSA-N
XLogP3.03
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate?
The IUPAC name of tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate (CID 137433936) is tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate.
What is the SMILES notation for tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate?
The canonical SMILES for tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate is [H]/N=C(\OC(C)(C)C)N(C)c1cncc(Br)c1.
What is the InChIKey of tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate?
The InChIKey is FIIYWIBKFZGOSA-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-11(2,3)16-10(13)15(4)9-5-8(12)6-14-7-9/h5-7,13H,1-4H3/b13-10-.
What are the key properties of tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate?
tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate has a molecular weight of 286.17 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-3-pyridinyl)-N-methylcarbamimidate is sourced from PubChem (CID 137433936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).