1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine

C12H17N — CID 130239233

IUPAC1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine
SMILESC=C/C(=N\C)C1=C(C)C=CCC1C
InChIInChI=1S/C12H17N/c1-5-11(13-4)12-9(2)7-6-8-10(12)3/h5-7,10H,1,8H2,2-4H3/b13-11+
InChIKeyKYNAYUWFGBCFOK-ACCUITESSA-N
MW175.27 g/mol
LogP3.16
Rot. Bonds2

About 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine

1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine (PubChem CID 130239233) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine.

Molecular Properties

Compound Name1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine
PubChem CID130239233
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine
SMILESC=C/C(=N\C)C1=C(C)C=CCC1C
InChIInChI=1S/C12H17N/c1-5-11(13-4)12-9(2)7-6-8-10(12)3/h5-7,10H,1,8H2,2-4H3/b13-11+
InChIKeyKYNAYUWFGBCFOK-ACCUITESSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine?
The IUPAC name of 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine (CID 130239233) is 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine.
What is the SMILES notation for 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine?
The canonical SMILES for 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine is C=C/C(=N\C)C1=C(C)C=CCC1C.
What is the InChIKey of 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine?
The InChIKey is KYNAYUWFGBCFOK-ACCUITESSA-N. The full InChI is InChI=1S/C12H17N/c1-5-11(13-4)12-9(2)7-6-8-10(12)3/h5-7,10H,1,8H2,2-4H3/b13-11+.
What are the key properties of 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine?
1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine has a molecular weight of 175.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine is sourced from PubChem (CID 130239233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).