4-[cyclobutyl(methyl)amino]but-2-enoyl chloride

C9H14ClNO — CID 123830742

IUPAC4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
SMILESCN(CC=CC(=O)Cl)C1CCC1
InChIInChI=1S/C9H14ClNO/c1-11(8-4-2-5-8)7-3-6-9(10)12/h3,6,8H,2,4-5,7H2,1H3
InChIKeyXAIJTXAXKALHAU-UHFFFAOYSA-N
MW187.67 g/mol
LogP1.79
Rot. Bonds4

About 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride

4-[cyclobutyl(methyl)amino]but-2-enoyl chloride (PubChem CID 123830742) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride.

Molecular Properties

Compound Name4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
PubChem CID123830742
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
SMILESCN(CC=CC(=O)Cl)C1CCC1
InChIInChI=1S/C9H14ClNO/c1-11(8-4-2-5-8)7-3-6-9(10)12/h3,6,8H,2,4-5,7H2,1H3
InChIKeyXAIJTXAXKALHAU-UHFFFAOYSA-N
XLogP1.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
The IUPAC name of 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride (CID 123830742) is 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride.
What is the SMILES notation for 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
The canonical SMILES for 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride is CN(CC=CC(=O)Cl)C1CCC1.
What is the InChIKey of 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
The InChIKey is XAIJTXAXKALHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-11(8-4-2-5-8)7-3-6-9(10)12/h3,6,8H,2,4-5,7H2,1H3.
What are the key properties of 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
4-[cyclobutyl(methyl)amino]but-2-enoyl chloride has a molecular weight of 187.67 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(methyl)amino]but-2-enoyl chloride is sourced from PubChem (CID 123830742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).