N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride

C5H6ClN — CID 130343086

IUPACN-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride
SMILESC=C/C=C\N=C\Cl
InChIInChI=1S/C5H6ClN/c1-2-3-4-7-5-6/h2-5H,1H2/b4-3-,7-5+
InChIKeyPEZLBSAOIQKNEO-QVXLNCAUSA-N
MW115.56 g/mol
LogP1.95
Rot. Bonds2

About N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride

N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride (PubChem CID 130343086) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride
PubChem CID130343086
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC NameN-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride
SMILESC=C/C=C\N=C\Cl
InChIInChI=1S/C5H6ClN/c1-2-3-4-7-5-6/h2-5H,1H2/b4-3-,7-5+
InChIKeyPEZLBSAOIQKNEO-QVXLNCAUSA-N
XLogP1.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.56
LogP ≤ 51.95
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-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride (CID 130343086) is N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride is C=C/C=C\N=C\Cl.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride?
The InChIKey is PEZLBSAOIQKNEO-QVXLNCAUSA-N. The full InChI is InChI=1S/C5H6ClN/c1-2-3-4-7-5-6/h2-5H,1H2/b4-3-,7-5+.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride?
N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride has a molecular weight of 115.56 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride is sourced from PubChem (CID 130343086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).