N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine

C13H16N2O — CID 89219573

IUPACN-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine
SMILESO=NC1C=CCCC1/C=N/C1=CCCC=C1
InChIInChI=1S/C13H16N2O/c16-15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h2,5,7-11,13H,1,3-4,6H2/b14-10+
InChIKeyASTJETSBGATDFB-GXDHUFHOSA-N
MW216.28 g/mol
LogP3.39
Rot. Bonds3

About N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine

N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine (PubChem CID 89219573) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine
PubChem CID89219573
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine
SMILESO=NC1C=CCCC1/C=N/C1=CCCC=C1
InChIInChI=1S/C13H16N2O/c16-15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h2,5,7-11,13H,1,3-4,6H2/b14-10+
InChIKeyASTJETSBGATDFB-GXDHUFHOSA-N
XLogP3.39
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine (CID 89219573) is N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine is O=NC1C=CCCC1/C=N/C1=CCCC=C1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine?
The InChIKey is ASTJETSBGATDFB-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H16N2O/c16-15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h2,5,7-11,13H,1,3-4,6H2/b14-10+.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine?
N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine has a molecular weight of 216.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-1-(2-nitrosocyclohex-3-en-1-yl)methanimine is sourced from PubChem (CID 89219573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).