N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide

C9H16ClNO — CID 81429217

IUPACN-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC/C=C/CCl
InChIInChI=1S/C9H16ClNO/c1-9(2,3)8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+
InChIKeyFWBJTFIKFJVVDS-SNAWJCMRSA-N
MW189.69 g/mol
LogP1.94
Rot. Bonds3

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

N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide (PubChem CID 81429217) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide
PubChem CID81429217
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC/C=C/CCl
InChIInChI=1S/C9H16ClNO/c1-9(2,3)8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+
InChIKeyFWBJTFIKFJVVDS-SNAWJCMRSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.94
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide (CID 81429217) is N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide?
The InChIKey is FWBJTFIKFJVVDS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-9(2,3)8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide?
N-[(E)-4-chlorobut-2-enyl]-2,2-dimethylpropanamide has a molecular weight of 189.69 g/mol, XLogP of 1.94, 3 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 81429217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).