3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione

C17H21BrClNO5 — CID 160994226

IUPAC3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione
SMILESC=C(Br)C(C)=O.C=C(Cl)C(C)=O.C=CC(C)=O.CN1C(=O)C=CC1=O
InChIInChI=1S/C5H5NO2.C4H5BrO.C4H5ClO.C4H6O/c1-6-4(7)2-3-5(6)8;2*1-3(5)4(2)6;1-3-4(2)5/h2-3H,1H3;2*1H2,2H3;3H,1H2,2H3
InChIKeyTVALRBDJEZSGSI-UHFFFAOYSA-N
MW434.71 g/mol
LogP3.11
Rot. Bonds3

About 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione

3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione (PubChem CID 160994226) has the molecular formula C17H21BrClNO5 and a molecular weight of 434.71 g/mol. Its IUPAC name is 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione
PubChem CID160994226
Molecular FormulaC17H21BrClNO5
Molecular Weight434.71 g/mol
Exact Mass433.03
IUPAC Name3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione
SMILESC=C(Br)C(C)=O.C=C(Cl)C(C)=O.C=CC(C)=O.CN1C(=O)C=CC1=O
InChIInChI=1S/C5H5NO2.C4H5BrO.C4H5ClO.C4H6O/c1-6-4(7)2-3-5(6)8;2*1-3(5)4(2)6;1-3-4(2)5/h2-3H,1H3;2*1H2,2H3;3H,1H2,2H3
InChIKeyTVALRBDJEZSGSI-UHFFFAOYSA-N
XLogP3.11
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione?
The IUPAC name of 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione (CID 160994226) is 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione is C=C(Br)C(C)=O.C=C(Cl)C(C)=O.C=CC(C)=O.CN1C(=O)C=CC1=O.
What is the InChIKey of 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione?
The InChIKey is TVALRBDJEZSGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2.C4H5BrO.C4H5ClO.C4H6O/c1-6-4(7)2-3-5(6)8;2*1-3(5)4(2)6;1-3-4(2)5/h2-3H,1H3;2*1H2,2H3;3H,1H2,2H3.
What are the key properties of 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione?
3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione has a molecular weight of 434.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobut-3-en-2-one;but-3-en-2-one;3-chlorobut-3-en-2-one;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 160994226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).