N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine

C13H17N — CID 90900777

IUPACN-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine
SMILESC=NC(=C)C1=CCCC=C1C(=C)CC
InChIInChI=1S/C13H17N/c1-5-10(2)12-8-6-7-9-13(12)11(3)14-4/h8-9H,2-7H2,1H3
InChIKeyPJYCNHRWKWXTHA-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.81
Rot. Bonds4

About N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine

N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine (PubChem CID 90900777) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine.

Molecular Properties

Compound NameN-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine
PubChem CID90900777
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine
SMILESC=NC(=C)C1=CCCC=C1C(=C)CC
InChIInChI=1S/C13H17N/c1-5-10(2)12-8-6-7-9-13(12)11(3)14-4/h8-9H,2-7H2,1H3
InChIKeyPJYCNHRWKWXTHA-UHFFFAOYSA-N
XLogP3.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.81
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-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine?
The IUPAC name of N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine (CID 90900777) is N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine.
What is the SMILES notation for N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine?
The canonical SMILES for N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine is C=NC(=C)C1=CCCC=C1C(=C)CC.
What is the InChIKey of N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine?
The InChIKey is PJYCNHRWKWXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-5-10(2)12-8-6-7-9-13(12)11(3)14-4/h8-9H,2-7H2,1H3.
What are the key properties of N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine?
N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine has a molecular weight of 187.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-but-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]methanimine is sourced from PubChem (CID 90900777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).