2-methylbut-2-enediimidoyl dichloride

C5H6Cl2N2 — CID 123695713

IUPAC2-methylbut-2-enediimidoyl dichloride
SMILES[H]/N=C(\Cl)C=C(C)/C(Cl)=N/[H]
InChIInChI=1S/C5H6Cl2N2/c1-3(5(7)9)2-4(6)8/h2,8-9H,1H3/b3-2?,8-4-,9-5-
InChIKeyXXNRKHWMAJPLAI-OFWCZLCUSA-N
MW165.02 g/mol
LogP2.36
Rot. Bonds2

About 2-methylbut-2-enediimidoyl dichloride

2-methylbut-2-enediimidoyl dichloride (PubChem CID 123695713) has the molecular formula C5H6Cl2N2 and a molecular weight of 165.02 g/mol. Its IUPAC name is 2-methylbut-2-enediimidoyl dichloride.

Molecular Properties

Compound Name2-methylbut-2-enediimidoyl dichloride
PubChem CID123695713
Molecular FormulaC5H6Cl2N2
Molecular Weight165.02 g/mol
Exact Mass163.99
IUPAC Name2-methylbut-2-enediimidoyl dichloride
SMILES[H]/N=C(\Cl)C=C(C)/C(Cl)=N/[H]
InChIInChI=1S/C5H6Cl2N2/c1-3(5(7)9)2-4(6)8/h2,8-9H,1H3/b3-2?,8-4-,9-5-
InChIKeyXXNRKHWMAJPLAI-OFWCZLCUSA-N
XLogP2.36
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-methylbut-2-enediimidoyl dichloride?
The IUPAC name of 2-methylbut-2-enediimidoyl dichloride (CID 123695713) is 2-methylbut-2-enediimidoyl dichloride.
What is the SMILES notation for 2-methylbut-2-enediimidoyl dichloride?
The canonical SMILES for 2-methylbut-2-enediimidoyl dichloride is [H]/N=C(\Cl)C=C(C)/C(Cl)=N/[H].
What is the InChIKey of 2-methylbut-2-enediimidoyl dichloride?
The InChIKey is XXNRKHWMAJPLAI-OFWCZLCUSA-N. The full InChI is InChI=1S/C5H6Cl2N2/c1-3(5(7)9)2-4(6)8/h2,8-9H,1H3/b3-2?,8-4-,9-5-.
What are the key properties of 2-methylbut-2-enediimidoyl dichloride?
2-methylbut-2-enediimidoyl dichloride has a molecular weight of 165.02 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enediimidoyl dichloride is sourced from PubChem (CID 123695713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).