N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine

C9H13N3 — CID 123946687

IUPACN-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine
SMILESC=NC1=NC2CCN(C2)/C1=C/C
InChIInChI=1S/C9H13N3/c1-3-8-9(10-2)11-7-4-5-12(8)6-7/h3,7H,2,4-6H2,1H3/b8-3+
InChIKeyLASILYQIIOGXMU-FPYGCLRLSA-N
MW163.22 g/mol
LogP1.08
Rot. Bonds

About N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine

N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine (PubChem CID 123946687) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine.

Molecular Properties

Compound NameN-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine
PubChem CID123946687
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine
SMILESC=NC1=NC2CCN(C2)/C1=C/C
InChIInChI=1S/C9H13N3/c1-3-8-9(10-2)11-7-4-5-12(8)6-7/h3,7H,2,4-6H2,1H3/b8-3+
InChIKeyLASILYQIIOGXMU-FPYGCLRLSA-N
XLogP1.08
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine?
The IUPAC name of N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine (CID 123946687) is N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine.
What is the SMILES notation for N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine?
The canonical SMILES for N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine is C=NC1=NC2CCN(C2)/C1=C/C.
What is the InChIKey of N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine?
The InChIKey is LASILYQIIOGXMU-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-8-9(10-2)11-7-4-5-12(8)6-7/h3,7H,2,4-6H2,1H3/b8-3+.
What are the key properties of N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine?
N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine has a molecular weight of 163.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-ethylidene-1,4-diazabicyclo[3.2.1]oct-3-en-3-yl]methanimine is sourced from PubChem (CID 123946687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).