N-buta-1,3-dien-2-ylethanimidoyl chloride

C6H8ClN — CID 145174636

IUPACN-buta-1,3-dien-2-ylethanimidoyl chloride
SMILESC=CC(=C)/N=C(\C)Cl
InChIInChI=1S/C6H8ClN/c1-4-5(2)8-6(3)7/h4H,1-2H2,3H3/b8-6+
InChIKeyBMKALYPWNHGMMM-SOFGYWHQSA-N
MW129.59 g/mol
LogP2.34
Rot. Bonds2

About N-buta-1,3-dien-2-ylethanimidoyl chloride

N-buta-1,3-dien-2-ylethanimidoyl chloride (PubChem CID 145174636) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is N-buta-1,3-dien-2-ylethanimidoyl chloride.

Molecular Properties

Compound NameN-buta-1,3-dien-2-ylethanimidoyl chloride
PubChem CID145174636
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC NameN-buta-1,3-dien-2-ylethanimidoyl chloride
SMILESC=CC(=C)/N=C(\C)Cl
InChIInChI=1S/C6H8ClN/c1-4-5(2)8-6(3)7/h4H,1-2H2,3H3/b8-6+
InChIKeyBMKALYPWNHGMMM-SOFGYWHQSA-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-buta-1,3-dien-2-ylethanimidoyl chloride?
The IUPAC name of N-buta-1,3-dien-2-ylethanimidoyl chloride (CID 145174636) is N-buta-1,3-dien-2-ylethanimidoyl chloride.
What is the SMILES notation for N-buta-1,3-dien-2-ylethanimidoyl chloride?
The canonical SMILES for N-buta-1,3-dien-2-ylethanimidoyl chloride is C=CC(=C)/N=C(\C)Cl.
What is the InChIKey of N-buta-1,3-dien-2-ylethanimidoyl chloride?
The InChIKey is BMKALYPWNHGMMM-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H8ClN/c1-4-5(2)8-6(3)7/h4H,1-2H2,3H3/b8-6+.
What are the key properties of N-buta-1,3-dien-2-ylethanimidoyl chloride?
N-buta-1,3-dien-2-ylethanimidoyl chloride 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-buta-1,3-dien-2-ylethanimidoyl chloride is sourced from PubChem (CID 145174636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).