N-(2-chloropenta-1,3-dienyl)methanimine

C6H8ClN — CID 91239455

IUPACN-(2-chloropenta-1,3-dienyl)methanimine
SMILESC=NC=C(Cl)C=CC
InChIInChI=1S/C6H8ClN/c1-3-4-6(7)5-8-2/h3-5H,2H2,1H3
InChIKeyUPWYDKRMYATQAF-UHFFFAOYSA-N
MW129.59 g/mol
LogP2.34
Rot. Bonds2

About N-(2-chloropenta-1,3-dienyl)methanimine

N-(2-chloropenta-1,3-dienyl)methanimine (PubChem CID 91239455) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is N-(2-chloropenta-1,3-dienyl)methanimine.

Molecular Properties

Compound NameN-(2-chloropenta-1,3-dienyl)methanimine
PubChem CID91239455
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC NameN-(2-chloropenta-1,3-dienyl)methanimine
SMILESC=NC=C(Cl)C=CC
InChIInChI=1S/C6H8ClN/c1-3-4-6(7)5-8-2/h3-5H,2H2,1H3
InChIKeyUPWYDKRMYATQAF-UHFFFAOYSA-N
XLogP2.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloropenta-1,3-dienyl)methanimine?
The IUPAC name of N-(2-chloropenta-1,3-dienyl)methanimine (CID 91239455) is N-(2-chloropenta-1,3-dienyl)methanimine.
What is the SMILES notation for N-(2-chloropenta-1,3-dienyl)methanimine?
The canonical SMILES for N-(2-chloropenta-1,3-dienyl)methanimine is C=NC=C(Cl)C=CC.
What is the InChIKey of N-(2-chloropenta-1,3-dienyl)methanimine?
The InChIKey is UPWYDKRMYATQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c1-3-4-6(7)5-8-2/h3-5H,2H2,1H3.
What are the key properties of N-(2-chloropenta-1,3-dienyl)methanimine?
N-(2-chloropenta-1,3-dienyl)methanimine has a molecular weight of 129.59 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropenta-1,3-dienyl)methanimine is sourced from PubChem (CID 91239455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).