N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide

C9H14ClNO — CID 81431115

IUPACN-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)NC/C=C/CCl
InChIInChI=1S/C9H14ClNO/c10-5-1-2-6-11-9(12)7-8-3-4-8/h1-2,8H,3-7H2,(H,11,12)/b2-1+
InChIKeyNGOIATDMUFYJHY-OWOJBTEDSA-N
MW187.67 g/mol
LogP1.70
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide

N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide (PubChem CID 81431115) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide
PubChem CID81431115
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)NC/C=C/CCl
InChIInChI=1S/C9H14ClNO/c10-5-1-2-6-11-9(12)7-8-3-4-8/h1-2,8H,3-7H2,(H,11,12)/b2-1+
InChIKeyNGOIATDMUFYJHY-OWOJBTEDSA-N
XLogP1.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide 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 N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide (CID 81431115) is N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide is O=C(CC1CC1)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide?
The InChIKey is NGOIATDMUFYJHY-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H14ClNO/c10-5-1-2-6-11-9(12)7-8-3-4-8/h1-2,8H,3-7H2,(H,11,12)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide?
N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide has a molecular weight of 187.67 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide is sourced from PubChem (CID 81431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).