(E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine

C12H14N2 — CID 123975181

IUPAC(E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine
SMILESC=C/C(=N/N=C/C)C1=CCC=CC=C1
InChIInChI=1S/C12H14N2/c1-3-12(14-13-4-2)11-9-7-5-6-8-10-11/h3-7,9-10H,1,8H2,2H3/b13-4+,14-12-
InChIKeyLNLNGPPNOXBSMI-NAQNOARYSA-N
MW186.26 g/mol
LogP3.06
Rot. Bonds3

About (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine

(E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine (PubChem CID 123975181) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine
PubChem CID123975181
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine
SMILESC=C/C(=N/N=C/C)C1=CCC=CC=C1
InChIInChI=1S/C12H14N2/c1-3-12(14-13-4-2)11-9-7-5-6-8-10-11/h3-7,9-10H,1,8H2,2H3/b13-4+,14-12-
InChIKeyLNLNGPPNOXBSMI-NAQNOARYSA-N
XLogP3.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine?
The IUPAC name of (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine (CID 123975181) is (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine.
What is the SMILES notation for (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine?
The canonical SMILES for (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine is C=C/C(=N/N=C/C)C1=CCC=CC=C1.
What is the InChIKey of (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine?
The InChIKey is LNLNGPPNOXBSMI-NAQNOARYSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-12(14-13-4-2)11-9-7-5-6-8-10-11/h3-7,9-10H,1,8H2,2H3/b13-4+,14-12-.
What are the key properties of (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine?
(E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine has a molecular weight of 186.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohepta-1,4,6-trien-1-yl-N-[(E)-ethylideneamino]prop-2-en-1-imine is sourced from PubChem (CID 123975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).