(6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene

C11H14BrN — CID 118030424

IUPAC(6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene
SMILESCC(C)(CBr)C1=C=CC/C=C\C=N/1
InChIInChI=1S/C11H14BrN/c1-11(2,9-12)10-7-5-3-4-6-8-13-10/h4-6,8H,3,9H2,1-2H3/b6-4-,13-8-
InChIKeyMQGLGNSOBKCPIY-QBZDRKLNSA-N
MW240.14 g/mol
LogP3.48
Rot. Bonds2

About (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene

(6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene (PubChem CID 118030424) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene.

Molecular Properties

Compound Name(6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene
PubChem CID118030424
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name(6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene
SMILESCC(C)(CBr)C1=C=CC/C=C\C=N/1
InChIInChI=1S/C11H14BrN/c1-11(2,9-12)10-7-5-3-4-6-8-13-10/h4-6,8H,3,9H2,1-2H3/b6-4-,13-8-
InChIKeyMQGLGNSOBKCPIY-QBZDRKLNSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene?
The IUPAC name of (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene (CID 118030424) is (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene.
What is the SMILES notation for (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene?
The canonical SMILES for (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene is CC(C)(CBr)C1=C=CC/C=C\C=N/1.
What is the InChIKey of (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene?
The InChIKey is MQGLGNSOBKCPIY-QBZDRKLNSA-N. The full InChI is InChI=1S/C11H14BrN/c1-11(2,9-12)10-7-5-3-4-6-8-13-10/h4-6,8H,3,9H2,1-2H3/b6-4-,13-8-.
What are the key properties of (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene?
(6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene has a molecular weight of 240.14 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-(1-bromo-2-methylpropan-2-yl)-1-azacycloocta-2,3,6,8-tetraene is sourced from PubChem (CID 118030424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).