methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione

C8H8ClNO4 — CID 88791561

IUPACmethyl 2-chloroprop-2-enoate;pyrrole-2,5-dione
SMILESC=C(Cl)C(=O)OC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H5ClO2.C4H3NO2/c1-3(5)4(6)7-2;6-3-1-2-4(7)5-3/h1H2,2H3;1-2H,(H,5,6,7)
InChIKeyWAPURQDHNWPELU-UHFFFAOYSA-N
MW217.61 g/mol
LogP0.11
Rot. Bonds1

About methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione

methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione (PubChem CID 88791561) has the molecular formula C8H8ClNO4 and a molecular weight of 217.61 g/mol. Its IUPAC name is methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione.

Molecular Properties

Compound Namemethyl 2-chloroprop-2-enoate;pyrrole-2,5-dione
PubChem CID88791561
Molecular FormulaC8H8ClNO4
Molecular Weight217.61 g/mol
Exact Mass217.01
IUPAC Namemethyl 2-chloroprop-2-enoate;pyrrole-2,5-dione
SMILESC=C(Cl)C(=O)OC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H5ClO2.C4H3NO2/c1-3(5)4(6)7-2;6-3-1-2-4(7)5-3/h1H2,2H3;1-2H,(H,5,6,7)
InChIKeyWAPURQDHNWPELU-UHFFFAOYSA-N
XLogP0.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione?
The IUPAC name of methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione (CID 88791561) is methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione.
What is the SMILES notation for methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione?
The canonical SMILES for methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione is C=C(Cl)C(=O)OC.O=C1C=CC(=O)N1.
What is the InChIKey of methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione?
The InChIKey is WAPURQDHNWPELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO2.C4H3NO2/c1-3(5)4(6)7-2;6-3-1-2-4(7)5-3/h1H2,2H3;1-2H,(H,5,6,7).
What are the key properties of methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione?
methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione has a molecular weight of 217.61 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloroprop-2-enoate;pyrrole-2,5-dione is sourced from PubChem (CID 88791561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).