furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride

C16H20Cl3NO9S — CID 162181064

IUPACfuran-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride
SMILESCC(=O)/C=C\C(=O)Cl.CC(=O)/C=C\C(=O)O.CNC.O=C1C=CC(=O)O1.O=S(Cl)Cl
InChIInChI=1S/C5H5ClO2.C5H6O3.C4H2O3.C2H7N.Cl2OS/c1-4(7)2-3-5(6)8;1-4(6)2-3-5(7)8;5-3-1-2-4(6)7-3;1-3-2;1-4(2)3/h2-3H,1H3;2-3H,1H3,(H,7,8);1-2H;3H,1-2H3;/b2*3-2-;;;
InChIKeyZPAHRSBRJSVALD-UDVCPWNYSA-N
MW508.76 g/mol
LogP1.62
Rot. Bonds4

About furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride

furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride (PubChem CID 162181064) has the molecular formula C16H20Cl3NO9S and a molecular weight of 508.76 g/mol. Its IUPAC name is furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride.

Molecular Properties

Compound Namefuran-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride
PubChem CID162181064
Molecular FormulaC16H20Cl3NO9S
Molecular Weight508.76 g/mol
Exact Mass506.99
IUPAC Namefuran-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride
SMILESCC(=O)/C=C\C(=O)Cl.CC(=O)/C=C\C(=O)O.CNC.O=C1C=CC(=O)O1.O=S(Cl)Cl
InChIInChI=1S/C5H5ClO2.C5H6O3.C4H2O3.C2H7N.Cl2OS/c1-4(7)2-3-5(6)8;1-4(6)2-3-5(7)8;5-3-1-2-4(6)7-3;1-3-2;1-4(2)3/h2-3H,1H3;2-3H,1H3,(H,7,8);1-2H;3H,1-2H3;/b2*3-2-;;;
InChIKeyZPAHRSBRJSVALD-UDVCPWNYSA-N
XLogP1.62
TPSA160.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.76
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

furan-2,5-dione;propan-2-one
CID 18405815
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
CID 157215300
4-oxopent-2-enoic acid;hydrochloride
CID 174728720
furan-2,5-dione;2-methylbut-2-enoic acid
CID 173069804
CID 172698071
CID 172698071
(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione
CID 160811624
(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
CID 67262273
(E)-but-2-enedioic acid;iron
CID 5478817
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
(E)-hex-3-ene-2,5-dione
CID 5363639

Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride?
The IUPAC name of furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride (CID 162181064) is furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride.
What is the SMILES notation for furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride?
The canonical SMILES for furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride is CC(=O)/C=C\C(=O)Cl.CC(=O)/C=C\C(=O)O.CNC.O=C1C=CC(=O)O1.O=S(Cl)Cl.
What is the InChIKey of furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride?
The InChIKey is ZPAHRSBRJSVALD-UDVCPWNYSA-N. The full InChI is InChI=1S/C5H5ClO2.C5H6O3.C4H2O3.C2H7N.Cl2OS/c1-4(7)2-3-5(6)8;1-4(6)2-3-5(7)8;5-3-1-2-4(6)7-3;1-3-2;1-4(2)3/h2-3H,1H3;2-3H,1H3,(H,7,8);1-2H;3H,1-2H3;/b2*3-2-;;;.
What are the key properties of furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride?
furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride has a molecular weight of 508.76 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;N-methylmethanamine;(Z)-4-oxopent-2-enoic acid;(Z)-4-oxopent-2-enoyl chloride;thionyl dichloride is sourced from PubChem (CID 162181064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).