2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine

C7H8ClN — CID 123788260

IUPAC2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine
SMILESC#CC(C)=C(Cl)/C=N/C
InChIInChI=1S/C7H8ClN/c1-4-6(2)7(8)5-9-3/h1,5H,2-3H3/b7-6?,9-5+
InChIKeyLTDVIZXNLBXGNR-HQKNVXHPSA-N
MW141.60 g/mol
LogP1.83
Rot. Bonds1

About 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine

2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine (PubChem CID 123788260) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine.

Molecular Properties

Compound Name2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine
PubChem CID123788260
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine
SMILESC#CC(C)=C(Cl)/C=N/C
InChIInChI=1S/C7H8ClN/c1-4-6(2)7(8)5-9-3/h1,5H,2-3H3/b7-6?,9-5+
InChIKeyLTDVIZXNLBXGNR-HQKNVXHPSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N,2-dimethylbut-2-en-1-imine
CID 123264521
(E)-3-chloro-2-ethynyl-N-methylbut-2-en-1-imine
CID 130223573
(E)-3-chloro-N,2-dimethylbut-2-en-1-imine
CID 145347320
2-ethynyl-N,3-dimethylbut-2-en-1-imine
CID 153604642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine?
The IUPAC name of 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine (CID 123788260) is 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine.
What is the SMILES notation for 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine?
The canonical SMILES for 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine is C#CC(C)=C(Cl)/C=N/C.
What is the InChIKey of 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine?
The InChIKey is LTDVIZXNLBXGNR-HQKNVXHPSA-N. The full InChI is InChI=1S/C7H8ClN/c1-4-6(2)7(8)5-9-3/h1,5H,2-3H3/b7-6?,9-5+.
What are the key properties of 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine?
2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine has a molecular weight of 141.60 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,3-dimethylpent-2-en-4-yn-1-imine is sourced from PubChem (CID 123788260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).