2-chlorobutanoate

C4H6ClO2- — CID 22062893

IUPAC2-chlorobutanoate
SMILESCCC(Cl)C(=O)[O-]
InChIInChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1
InChIKeyRVBUZBPJAGZHSQ-UHFFFAOYSA-M
MW121.54 g/mol
LogP-0.25
Rot. Bonds2

About 2-chlorobutanoate

2-chlorobutanoate (PubChem CID 22062893) has the molecular formula C4H6ClO2- and a molecular weight of 121.54 g/mol. Its IUPAC name is 2-chlorobutanoate.

Molecular Properties

Compound Name2-chlorobutanoate
PubChem CID22062893
Molecular FormulaC4H6ClO2-
Molecular Weight121.54 g/mol
Exact Mass121.01
IUPAC Name2-chlorobutanoate
SMILESCCC(Cl)C(=O)[O-]
InChIInChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1
InChIKeyRVBUZBPJAGZHSQ-UHFFFAOYSA-M
XLogP-0.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.54
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobutanoate?
The IUPAC name of 2-chlorobutanoate (CID 22062893) is 2-chlorobutanoate.
What is the SMILES notation for 2-chlorobutanoate?
The canonical SMILES for 2-chlorobutanoate is CCC(Cl)C(=O)[O-].
What is the InChIKey of 2-chlorobutanoate?
The InChIKey is RVBUZBPJAGZHSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1.
What are the key properties of 2-chlorobutanoate?
2-chlorobutanoate has a molecular weight of 121.54 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutanoate is sourced from PubChem (CID 22062893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).