2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium

C7H12N+ — CID 123908218

IUPAC2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium
SMILESC=[N+](C)CCC1C=C1
InChIInChI=1S/C7H12N/c1-8(2)6-5-7-3-4-7/h3-4,7H,1,5-6H2,2H3/q+1
InChIKeyYCSRQDOBURNUQU-UHFFFAOYSA-N
MW110.18 g/mol
LogP0.91
Rot. Bonds3

About 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium

2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium (PubChem CID 123908218) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium.

Molecular Properties

Compound Name2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium
PubChem CID123908218
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium
SMILESC=[N+](C)CCC1C=C1
InChIInChI=1S/C7H12N/c1-8(2)6-5-7-3-4-7/h3-4,7H,1,5-6H2,2H3/q+1
InChIKeyYCSRQDOBURNUQU-UHFFFAOYSA-N
XLogP0.91
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl-methylidene-(3-methylpent-4-enyl)azanium
CID 123195480
N-(3-methylpent-4-enyl)methanimine
CID 123931186
N-(2-ethylbut-3-enyl)methanimine
CID 153048996
N-(2-methylpent-4-enyl)methanimine
CID 144707824

Frequently Asked Questions

What is the IUPAC name of 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium?
The IUPAC name of 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium (CID 123908218) is 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium.
What is the SMILES notation for 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium?
The canonical SMILES for 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium is C=[N+](C)CCC1C=C1.
What is the InChIKey of 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium?
The InChIKey is YCSRQDOBURNUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-8(2)6-5-7-3-4-7/h3-4,7H,1,5-6H2,2H3/q+1.
What are the key properties of 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium?
2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium has a molecular weight of 110.18 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloprop-2-en-1-ylethyl-methyl-methylideneazanium is sourced from PubChem (CID 123908218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).