3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium

C11H17ClNO2+ — CID 5233483

IUPAC3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium
SMILESC#CCOC(=O)C[N+](C)(C)CC=C(C)Cl
InChIInChI=1S/C11H17ClNO2/c1-5-8-15-11(14)9-13(3,4)7-6-10(2)12/h1,6H,7-9H2,2-4H3/q+1
InChIKeySHEFIUKJUIEBSD-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.38
Rot. Bonds5

About 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium

3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium (PubChem CID 5233483) has the molecular formula C11H17ClNO2+ and a molecular weight of 230.72 g/mol. Its IUPAC name is 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium.

Molecular Properties

Compound Name3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium
PubChem CID5233483
Molecular FormulaC11H17ClNO2+
Molecular Weight230.72 g/mol
Exact Mass230.09
IUPAC Name3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium
SMILESC#CCOC(=O)C[N+](C)(C)CC=C(C)Cl
InChIInChI=1S/C11H17ClNO2/c1-5-8-15-11(14)9-13(3,4)7-6-10(2)12/h1,6H,7-9H2,2-4H3/q+1
InChIKeySHEFIUKJUIEBSD-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-ynyl 2-acetamidoacetate
CID 131210561
[(E)-3-chlorobut-2-enyl]-trimethylazanium
CID 54605638
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
bis(prop-2-ynyl) carbonate;butane-1,4-diol
CID 118455837
prop-2-ynyl 2-ethoxyacetate
CID 14897387
prop-2-ynyl 2-formyloxyacetate
CID 54221202
prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
CID 123147594
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
CID 10751006
2-prop-2-ynoxyprop-1-ene
CID 15853200
[(E)-but-2-enyl]-(2-methoxy-2-oxoethyl)-dimethylazanium iodide
CID 10518233

Frequently Asked Questions

What is the IUPAC name of 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium?
The IUPAC name of 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium (CID 5233483) is 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium.
What is the SMILES notation for 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium?
The canonical SMILES for 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium is C#CCOC(=O)C[N+](C)(C)CC=C(C)Cl.
What is the InChIKey of 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium?
The InChIKey is SHEFIUKJUIEBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClNO2/c1-5-8-15-11(14)9-13(3,4)7-6-10(2)12/h1,6H,7-9H2,2-4H3/q+1.
What are the key properties of 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium?
3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium has a molecular weight of 230.72 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium is sourced from PubChem (CID 5233483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).