N,2,3-trimethylcyclohexa-2,5-dien-1-imine

C9H12N+ — CID 123323724

IUPACN,2,3-trimethylcyclohexa-2,5-dien-1-imine
SMILESC/N=C1\C=C[CH+]C(C)=C1C
InChIInChI=1S/C9H12N/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3/q+1/b10-9+
InChIKeyKALJQNKKSBOYIB-MDZDMXLPSA-N
MW134.20 g/mol
LogP2.17
Rot. Bonds

About N,2,3-trimethylcyclohexa-2,5-dien-1-imine

N,2,3-trimethylcyclohexa-2,5-dien-1-imine (PubChem CID 123323724) has the molecular formula C9H12N+ and a molecular weight of 134.20 g/mol. Its IUPAC name is N,2,3-trimethylcyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound NameN,2,3-trimethylcyclohexa-2,5-dien-1-imine
PubChem CID123323724
Molecular FormulaC9H12N+
Molecular Weight134.20 g/mol
Exact Mass134.10
IUPAC NameN,2,3-trimethylcyclohexa-2,5-dien-1-imine
SMILESC/N=C1\C=C[CH+]C(C)=C1C
InChIInChI=1S/C9H12N/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3/q+1/b10-9+
InChIKeyKALJQNKKSBOYIB-MDZDMXLPSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethylcyclohexa-2,5-dien-1-imine?
The IUPAC name of N,2,3-trimethylcyclohexa-2,5-dien-1-imine (CID 123323724) is N,2,3-trimethylcyclohexa-2,5-dien-1-imine.
What is the SMILES notation for N,2,3-trimethylcyclohexa-2,5-dien-1-imine?
The canonical SMILES for N,2,3-trimethylcyclohexa-2,5-dien-1-imine is C/N=C1\C=C[CH+]C(C)=C1C.
What is the InChIKey of N,2,3-trimethylcyclohexa-2,5-dien-1-imine?
The InChIKey is KALJQNKKSBOYIB-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H12N/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3/q+1/b10-9+.
What are the key properties of N,2,3-trimethylcyclohexa-2,5-dien-1-imine?
N,2,3-trimethylcyclohexa-2,5-dien-1-imine has a molecular weight of 134.20 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethylcyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 123323724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).