3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride

C7H11Cl2N — CID 123909762

IUPAC3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride
SMILESCC/N=C(\Cl)C(C)=C(C)Cl
InChIInChI=1S/C7H11Cl2N/c1-4-10-7(9)5(2)6(3)8/h4H2,1-3H3/b6-5?,10-7-
InChIKeyPMKNZPMPEDAPND-NMVVBPQGSA-N
MW180.08 g/mol
LogP3.18
Rot. Bonds2

About 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride

3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride (PubChem CID 123909762) has the molecular formula C7H11Cl2N and a molecular weight of 180.08 g/mol. Its IUPAC name is 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride.

Molecular Properties

Compound Name3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride
PubChem CID123909762
Molecular FormulaC7H11Cl2N
Molecular Weight180.08 g/mol
Exact Mass179.03
IUPAC Name3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride
SMILESCC/N=C(\Cl)C(C)=C(C)Cl
InChIInChI=1S/C7H11Cl2N/c1-4-10-7(9)5(2)6(3)8/h4H2,1-3H3/b6-5?,10-7-
InChIKeyPMKNZPMPEDAPND-NMVVBPQGSA-N
XLogP3.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-chloro-N,2-dimethylbut-2-enimidoyl chloride
CID 90869664
N,2,3-trimethylbut-2-enimidoyl chloride
CID 90879753
3-chloro-N,2-dimethylbut-2-enimidoyl chloride
CID 91351263
3-chloro-N,2-dimethylbut-2-en-1-imine
CID 123264521
(Z)-N-ethyl-2-methylbut-2-enimidoyl chloride
CID 138459578
(E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine
CID 142221402
(E)-3-chloro-N,2-dimethylbut-2-en-1-imine
CID 145347320

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride?
The IUPAC name of 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride (CID 123909762) is 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride.
What is the SMILES notation for 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride?
The canonical SMILES for 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride is CC/N=C(\Cl)C(C)=C(C)Cl.
What is the InChIKey of 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride?
The InChIKey is PMKNZPMPEDAPND-NMVVBPQGSA-N. The full InChI is InChI=1S/C7H11Cl2N/c1-4-10-7(9)5(2)6(3)8/h4H2,1-3H3/b6-5?,10-7-.
What are the key properties of 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride?
3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride has a molecular weight of 180.08 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-2-methylbut-2-enimidoyl chloride is sourced from PubChem (CID 123909762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).