N-chlorobut-3-enamide

C4H6ClNO — CID 18784340

IUPACN-chlorobut-3-enamide
SMILESC=CCC(=O)NCl
InChIInChI=1S/C4H6ClNO/c1-2-3-4(7)6-5/h2H,1,3H2,(H,6,7)
InChIKeyGVEWFCYDKWGJNV-UHFFFAOYSA-N
MW119.55 g/mol
LogP0.83
Rot. Bonds2

About N-chlorobut-3-enamide

N-chlorobut-3-enamide (PubChem CID 18784340) has the molecular formula C4H6ClNO and a molecular weight of 119.55 g/mol. Its IUPAC name is N-chlorobut-3-enamide.

Molecular Properties

Compound NameN-chlorobut-3-enamide
PubChem CID18784340
Molecular FormulaC4H6ClNO
Molecular Weight119.55 g/mol
Exact Mass119.01
IUPAC NameN-chlorobut-3-enamide
SMILESC=CCC(=O)NCl
InChIInChI=1S/C4H6ClNO/c1-2-3-4(7)6-5/h2H,1,3H2,(H,6,7)
InChIKeyGVEWFCYDKWGJNV-UHFFFAOYSA-N
XLogP0.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.55
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chlorobut-3-enamide?
The IUPAC name of N-chlorobut-3-enamide (CID 18784340) is N-chlorobut-3-enamide.
What is the SMILES notation for N-chlorobut-3-enamide?
The canonical SMILES for N-chlorobut-3-enamide is C=CCC(=O)NCl.
What is the InChIKey of N-chlorobut-3-enamide?
The InChIKey is GVEWFCYDKWGJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNO/c1-2-3-4(7)6-5/h2H,1,3H2,(H,6,7).
What are the key properties of N-chlorobut-3-enamide?
N-chlorobut-3-enamide has a molecular weight of 119.55 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chlorobut-3-enamide is sourced from PubChem (CID 18784340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).