N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine

C12H17N — CID 142851395

IUPACN-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine
SMILESC=C(C)/C=N/C1=C(C)CC(C)C=C1
InChIInChI=1S/C12H17N/c1-9(2)8-13-12-6-5-10(3)7-11(12)4/h5-6,8,10H,1,7H2,2-4H3/b13-8+
InChIKeyBCFZBAPHFXZBKE-MDWZMJQESA-N
MW175.27 g/mol
LogP3.50
Rot. Bonds2

About N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine

N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine (PubChem CID 142851395) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine.

Molecular Properties

Compound NameN-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine
PubChem CID142851395
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC NameN-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine
SMILESC=C(C)/C=N/C1=C(C)CC(C)C=C1
InChIInChI=1S/C12H17N/c1-9(2)8-13-12-6-5-10(3)7-11(12)4/h5-6,8,10H,1,7H2,2-4H3/b13-8+
InChIKeyBCFZBAPHFXZBKE-MDWZMJQESA-N
XLogP3.50
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 ≤ 53.50
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 N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine?
The IUPAC name of N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine (CID 142851395) is N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine.
What is the SMILES notation for N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine?
The canonical SMILES for N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine is C=C(C)/C=N/C1=C(C)CC(C)C=C1.
What is the InChIKey of N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine?
The InChIKey is BCFZBAPHFXZBKE-MDWZMJQESA-N. The full InChI is InChI=1S/C12H17N/c1-9(2)8-13-12-6-5-10(3)7-11(12)4/h5-6,8,10H,1,7H2,2-4H3/b13-8+.
What are the key properties of N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine?
N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine has a molecular weight of 175.27 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-en-1-imine is sourced from PubChem (CID 142851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).