(Z)-3-chlorobut-2-enoate

C4H4ClO2- — CID 23367650

IUPAC(Z)-3-chlorobut-2-enoate
SMILESC/C(Cl)=C/C(=O)[O-]
InChIInChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/p-1/b3-2-
InChIKeyXBOTUWGQYMHUFO-IHWYPQMZSA-M
MW119.53 g/mol
LogP-0.12
Rot. Bonds1

About (Z)-3-chlorobut-2-enoate

(Z)-3-chlorobut-2-enoate (PubChem CID 23367650) has the molecular formula C4H4ClO2- and a molecular weight of 119.53 g/mol. Its IUPAC name is (Z)-3-chlorobut-2-enoate.

Molecular Properties

Compound Name(Z)-3-chlorobut-2-enoate
PubChem CID23367650
Molecular FormulaC4H4ClO2-
Molecular Weight119.53 g/mol
Exact Mass118.99
IUPAC Name(Z)-3-chlorobut-2-enoate
SMILESC/C(Cl)=C/C(=O)[O-]
InChIInChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/p-1/b3-2-
InChIKeyXBOTUWGQYMHUFO-IHWYPQMZSA-M
XLogP-0.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.53
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-chlorobut-2-enoate?
The IUPAC name of (Z)-3-chlorobut-2-enoate (CID 23367650) is (Z)-3-chlorobut-2-enoate.
What is the SMILES notation for (Z)-3-chlorobut-2-enoate?
The canonical SMILES for (Z)-3-chlorobut-2-enoate is C/C(Cl)=C/C(=O)[O-].
What is the InChIKey of (Z)-3-chlorobut-2-enoate?
The InChIKey is XBOTUWGQYMHUFO-IHWYPQMZSA-M. The full InChI is InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/p-1/b3-2-.
What are the key properties of (Z)-3-chlorobut-2-enoate?
(Z)-3-chlorobut-2-enoate has a molecular weight of 119.53 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chlorobut-2-enoate is sourced from PubChem (CID 23367650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).