(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid

C5H3Cl3O4 — CID 3034284

IUPAC(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid
SMILESO=C(O)/C(Cl)=C(\C(=O)O)C(Cl)Cl
InChIInChI=1S/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1+
InChIKeyCNMCESFYDAVNPQ-OWOJBTEDSA-N
MW233.43 g/mol
LogP1.45
Rot. Bonds3

About (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid

(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid (PubChem CID 3034284) has the molecular formula C5H3Cl3O4 and a molecular weight of 233.43 g/mol. Its IUPAC name is (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid
PubChem CID3034284
Molecular FormulaC5H3Cl3O4
Molecular Weight233.43 g/mol
Exact Mass231.91
IUPAC Name(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid
SMILESO=C(O)/C(Cl)=C(\C(=O)O)C(Cl)Cl
InChIInChI=1S/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1+
InChIKeyCNMCESFYDAVNPQ-OWOJBTEDSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid (CID 3034284) is (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid is O=C(O)/C(Cl)=C(\C(=O)O)C(Cl)Cl.
What is the InChIKey of (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid?
The InChIKey is CNMCESFYDAVNPQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1+.
What are the key properties of (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid?
(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid has a molecular weight of 233.43 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid is sourced from PubChem (CID 3034284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).