N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride

C8H11ClN2O — CID 129317623

IUPACN-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride
SMILESCC=CC=COCN=C/N=C/Cl
InChIInChI=1S/C8H11ClN2O/c1-2-3-4-5-12-8-11-7-10-6-9/h2-7H,8H2,1H3/b3-2?,5-4?,10-6+,11-7?
InChIKeyIXODKCGXPFZCJL-LQGMKMOBSA-N
MW186.64 g/mol
LogP2.35
Rot. Bonds5

About N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride

N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride (PubChem CID 129317623) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride.

Molecular Properties

Compound NameN-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride
PubChem CID129317623
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC NameN-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride
SMILESCC=CC=COCN=C/N=C/Cl
InChIInChI=1S/C8H11ClN2O/c1-2-3-4-5-12-8-11-7-10-6-9/h2-7H,8H2,1H3/b3-2?,5-4?,10-6+,11-7?
InChIKeyIXODKCGXPFZCJL-LQGMKMOBSA-N
XLogP2.35
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride?
The IUPAC name of N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride (CID 129317623) is N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride.
What is the SMILES notation for N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride?
The canonical SMILES for N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride is CC=CC=COCN=C/N=C/Cl.
What is the InChIKey of N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride?
The InChIKey is IXODKCGXPFZCJL-LQGMKMOBSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-2-3-4-5-12-8-11-7-10-6-9/h2-7H,8H2,1H3/b3-2?,5-4?,10-6+,11-7?.
What are the key properties of N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride?
N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride has a molecular weight of 186.64 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(penta-1,3-dienoxymethyliminomethyl)methanimidoyl chloride is sourced from PubChem (CID 129317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).