(E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride

C6H9Cl2N — CID 90869664

IUPAC(E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride
SMILESC/N=C(Cl)/C(C)=C(\C)Cl
InChIInChI=1S/C6H9Cl2N/c1-4(5(2)7)6(8)9-3/h1-3H3/b5-4+,9-6-
InChIKeyBKOKOOOMBXMDLG-WEHQGULRSA-N
MW166.05 g/mol
LogP2.79
Rot. Bonds1

About (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride

(E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride (PubChem CID 90869664) has the molecular formula C6H9Cl2N and a molecular weight of 166.05 g/mol. Its IUPAC name is (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride
PubChem CID90869664
Molecular FormulaC6H9Cl2N
Molecular Weight166.05 g/mol
Exact Mass165.01
IUPAC Name(E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride
SMILESC/N=C(Cl)/C(C)=C(\C)Cl
InChIInChI=1S/C6H9Cl2N/c1-4(5(2)7)6(8)9-3/h1-3H3/b5-4+,9-6-
InChIKeyBKOKOOOMBXMDLG-WEHQGULRSA-N
XLogP2.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride?
The IUPAC name of (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride (CID 90869664) is (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride?
The canonical SMILES for (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride is C/N=C(Cl)/C(C)=C(\C)Cl.
What is the InChIKey of (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride?
The InChIKey is BKOKOOOMBXMDLG-WEHQGULRSA-N. The full InChI is InChI=1S/C6H9Cl2N/c1-4(5(2)7)6(8)9-3/h1-3H3/b5-4+,9-6-.
What are the key properties of (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride?
(E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride has a molecular weight of 166.05 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride is sourced from PubChem (CID 90869664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).