1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium

C8H13ClN+ — CID 123968297

IUPAC1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium
SMILESC=C(Cl)[N+](C)=CC(C)=CC
InChIInChI=1S/C8H13ClN/c1-5-7(2)6-10(4)8(3)9/h5-6H,3H2,1-2,4H3/q+1
InChIKeyCXZFPSTYBPNYAI-UHFFFAOYSA-N
MW158.65 g/mol
LogP2.38
Rot. Bonds2

About 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium

1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium (PubChem CID 123968297) has the molecular formula C8H13ClN+ and a molecular weight of 158.65 g/mol. Its IUPAC name is 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium.

Molecular Properties

Compound Name1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium
PubChem CID123968297
Molecular FormulaC8H13ClN+
Molecular Weight158.65 g/mol
Exact Mass158.07
IUPAC Name1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium
SMILESC=C(Cl)[N+](C)=CC(C)=CC
InChIInChI=1S/C8H13ClN/c1-5-7(2)6-10(4)8(3)9/h5-6H,3H2,1-2,4H3/q+1
InChIKeyCXZFPSTYBPNYAI-UHFFFAOYSA-N
XLogP2.38
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.65
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(E)-1-chloroprop-1-enyl]-2-methylprop-2-en-1-imine
CID 89035223
methyl-(2-methylprop-2-enylidene)-[(Z)-prop-1-enyl]azanium
CID 89240338
ethenyl-methyl-[(Z)-2-methylbut-2-enylidene]azanium
CID 89340691
N-(1-chloroethenyl)-2-methylprop-2-en-1-imine
CID 90688003
N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine
CID 123612629
N-(1-chloroprop-1-enyl)-2-methylprop-2-en-1-imine
CID 123623345
(2Z)-4-chloro-N-ethyl-2-methylpenta-2,4-dien-1-imine
CID 129041426
(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine
CID 142010081
(Z)-N-[(E)-2-chloroprop-1-enyl]-2-methylbut-2-en-1-imine
CID 142010145
(Z,Z)-N-(1-chloroethenyl)-2-methylbut-2-en-1-imine
CID 142097749
(Z)-N-(1-chloroethenyl)-2-methylprop-2-en-1-imine
CID 143141602
N-[(E)-1-chloroprop-1-enyl]-2-methylprop-2-en-1-imine
CID 154044127

Frequently Asked Questions

What is the IUPAC name of 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium?
The IUPAC name of 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium (CID 123968297) is 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium.
What is the SMILES notation for 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium?
The canonical SMILES for 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium is C=C(Cl)[N+](C)=CC(C)=CC.
What is the InChIKey of 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium?
The InChIKey is CXZFPSTYBPNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN/c1-5-7(2)6-10(4)8(3)9/h5-6H,3H2,1-2,4H3/q+1.
What are the key properties of 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium?
1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium has a molecular weight of 158.65 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium is sourced from PubChem (CID 123968297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).