N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine

C12H15NO — CID 123350170

IUPACN-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine
SMILESC=NC(=C)C1=CC(OC)=CC(C)C=C1
InChIInChI=1S/C12H15NO/c1-9-5-6-11(10(2)13-3)8-12(7-9)14-4/h5-9H,2-3H2,1,4H3
InChIKeyHIGGTKNVHNHAQJ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.86
Rot. Bonds3

About N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine

N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine (PubChem CID 123350170) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine.

Molecular Properties

Compound NameN-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine
PubChem CID123350170
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC NameN-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine
SMILESC=NC(=C)C1=CC(OC)=CC(C)C=C1
InChIInChI=1S/C12H15NO/c1-9-5-6-11(10(2)13-3)8-12(7-9)14-4/h5-9H,2-3H2,1,4H3
InChIKeyHIGGTKNVHNHAQJ-UHFFFAOYSA-N
XLogP2.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine?
The IUPAC name of N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine (CID 123350170) is N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine.
What is the SMILES notation for N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine?
The canonical SMILES for N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine is C=NC(=C)C1=CC(OC)=CC(C)C=C1.
What is the InChIKey of N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine?
The InChIKey is HIGGTKNVHNHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-5-6-11(10(2)13-3)8-12(7-9)14-4/h5-9H,2-3H2,1,4H3.
What are the key properties of N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine?
N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine has a molecular weight of 189.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]methanimine is sourced from PubChem (CID 123350170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).