(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine

C11H15BrN6O — CID 137418369

IUPAC(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine
SMILES[H]/N=C1\OCCCNc2nc(ncc2Br)N\C1=C(/C)N
InChIInChI=1S/C11H15BrN6O/c1-6(13)8-9(14)19-4-2-3-15-10-7(12)5-16-11(17-8)18-10/h5,14H,2-4,13H2,1H3,(H2,15,16,17,18)/b8-6+,14-9-
InChIKeyFHBKVDOFIQWADL-SUGUTGAESA-N
MW327.19 g/mol
LogP1.65
Rot. Bonds

About (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine

(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine (PubChem CID 137418369) has the molecular formula C11H15BrN6O and a molecular weight of 327.19 g/mol. Its IUPAC name is (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine.

Molecular Properties

Compound Name(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine
PubChem CID137418369
Molecular FormulaC11H15BrN6O
Molecular Weight327.19 g/mol
Exact Mass326.05
IUPAC Name(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine
SMILES[H]/N=C1\OCCCNc2nc(ncc2Br)N\C1=C(/C)N
InChIInChI=1S/C11H15BrN6O/c1-6(13)8-9(14)19-4-2-3-15-10-7(12)5-16-11(17-8)18-10/h5,14H,2-4,13H2,1H3,(H2,15,16,17,18)/b8-6+,14-9-
InChIKeyFHBKVDOFIQWADL-SUGUTGAESA-N
XLogP1.65
TPSA108.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine?
The IUPAC name of (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine (CID 137418369) is (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine.
What is the SMILES notation for (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine?
The canonical SMILES for (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine is [H]/N=C1\OCCCNc2nc(ncc2Br)N\C1=C(/C)N.
What is the InChIKey of (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine?
The InChIKey is FHBKVDOFIQWADL-SUGUTGAESA-N. The full InChI is InChI=1S/C11H15BrN6O/c1-6(13)8-9(14)19-4-2-3-15-10-7(12)5-16-11(17-8)18-10/h5,14H,2-4,13H2,1H3,(H2,15,16,17,18)/b8-6+,14-9-.
What are the key properties of (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine?
(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine has a molecular weight of 327.19 g/mol, XLogP of 1.65, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine is sourced from PubChem (CID 137418369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).