N-(chloromethyl)-3-methylbut-2-enimidoyl chloride

C6H9Cl2N — CID 173496349

IUPACN-(chloromethyl)-3-methylbut-2-enimidoyl chloride
SMILESCC(C)=CC(Cl)=NCCl
InChIInChI=1S/C6H9Cl2N/c1-5(2)3-6(8)9-4-7/h3H,4H2,1-2H3
InChIKeyRMLHIRZIHSVEIB-UHFFFAOYSA-N
MW166.05 g/mol
LogP2.79
Rot. Bonds2

About N-(chloromethyl)-3-methylbut-2-enimidoyl chloride

N-(chloromethyl)-3-methylbut-2-enimidoyl chloride (PubChem CID 173496349) has the molecular formula C6H9Cl2N and a molecular weight of 166.05 g/mol. Its IUPAC name is N-(chloromethyl)-3-methylbut-2-enimidoyl chloride.

Molecular Properties

Compound NameN-(chloromethyl)-3-methylbut-2-enimidoyl chloride
PubChem CID173496349
Molecular FormulaC6H9Cl2N
Molecular Weight166.05 g/mol
Exact Mass165.01
IUPAC NameN-(chloromethyl)-3-methylbut-2-enimidoyl chloride
SMILESCC(C)=CC(Cl)=NCCl
InChIInChI=1S/C6H9Cl2N/c1-5(2)3-6(8)9-4-7/h3H,4H2,1-2H3
InChIKeyRMLHIRZIHSVEIB-UHFFFAOYSA-N
XLogP2.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.05
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-3-methylbut-2-enimidoyl chloride?
The IUPAC name of N-(chloromethyl)-3-methylbut-2-enimidoyl chloride (CID 173496349) is N-(chloromethyl)-3-methylbut-2-enimidoyl chloride.
What is the SMILES notation for N-(chloromethyl)-3-methylbut-2-enimidoyl chloride?
The canonical SMILES for N-(chloromethyl)-3-methylbut-2-enimidoyl chloride is CC(C)=CC(Cl)=NCCl.
What is the InChIKey of N-(chloromethyl)-3-methylbut-2-enimidoyl chloride?
The InChIKey is RMLHIRZIHSVEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2N/c1-5(2)3-6(8)9-4-7/h3H,4H2,1-2H3.
What are the key properties of N-(chloromethyl)-3-methylbut-2-enimidoyl chloride?
N-(chloromethyl)-3-methylbut-2-enimidoyl chloride has a molecular weight of 166.05 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-3-methylbut-2-enimidoyl chloride is sourced from PubChem (CID 173496349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).