but-2-enoyl chloride;2-methylprop-2-enamide

C8H12ClNO2 — CID 174791232

IUPACbut-2-enoyl chloride;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CC=CC(=O)Cl
InChIInChI=1S/C4H5ClO.C4H7NO/c1-2-3-4(5)6;1-3(2)4(5)6/h2-3H,1H3;1H2,2H3,(H2,5,6)
InChIKeyQPWWELCGBDTZBC-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.38
Rot. Bonds2

About but-2-enoyl chloride;2-methylprop-2-enamide

but-2-enoyl chloride;2-methylprop-2-enamide (PubChem CID 174791232) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is but-2-enoyl chloride;2-methylprop-2-enamide.

Molecular Properties

Compound Namebut-2-enoyl chloride;2-methylprop-2-enamide
PubChem CID174791232
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Namebut-2-enoyl chloride;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CC=CC(=O)Cl
InChIInChI=1S/C4H5ClO.C4H7NO/c1-2-3-4(5)6;1-3(2)4(5)6/h2-3H,1H3;1H2,2H3,(H2,5,6)
InChIKeyQPWWELCGBDTZBC-UHFFFAOYSA-N
XLogP1.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enamide;prop-2-enoyl chloride
CID 174876854
but-2-enoyl chloride;prop-2-enoyl chloride
CID 174874963
2-methylprop-2-enamide;hydrate
CID 88749193
ethenol;2-methylprop-2-enamide
CID 87880771
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879
N-methylmethanamine;2-methylprop-2-enamide
CID 87110078
2-methylprop-2-enamide;2-methylprop-2-enoic acid;propan-2-one
CID 159159357
bis(2-methylprop-2-enamide);phosphoric acid
CID 87675275
sodium;2-methylprop-2-enamide;propane
CID 159451329
2-methylprop-2-enamide;prop-2-en-1-ol
CID 174804195
3-methylhexa-2,4-dienoyl chloride
CID 71402233
(2E,4E)-3-methylhexa-2,4-dienoyl chloride
CID 58952072

Frequently Asked Questions

What is the IUPAC name of but-2-enoyl chloride;2-methylprop-2-enamide?
The IUPAC name of but-2-enoyl chloride;2-methylprop-2-enamide (CID 174791232) is but-2-enoyl chloride;2-methylprop-2-enamide.
What is the SMILES notation for but-2-enoyl chloride;2-methylprop-2-enamide?
The canonical SMILES for but-2-enoyl chloride;2-methylprop-2-enamide is C=C(C)C(N)=O.CC=CC(=O)Cl.
What is the InChIKey of but-2-enoyl chloride;2-methylprop-2-enamide?
The InChIKey is QPWWELCGBDTZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO.C4H7NO/c1-2-3-4(5)6;1-3(2)4(5)6/h2-3H,1H3;1H2,2H3,(H2,5,6).
What are the key properties of but-2-enoyl chloride;2-methylprop-2-enamide?
but-2-enoyl chloride;2-methylprop-2-enamide has a molecular weight of 189.64 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl chloride;2-methylprop-2-enamide is sourced from PubChem (CID 174791232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).