(2-chlorocyclobuten-1-yl) acetate

C6H7ClO2 — CID 19887274

IUPAC(2-chlorocyclobuten-1-yl) acetate
SMILESCC(=O)OC1=C(Cl)CC1
InChIInChI=1S/C6H7ClO2/c1-4(8)9-6-3-2-5(6)7/h2-3H2,1H3
InChIKeyVWMYKSAFCWZTFS-UHFFFAOYSA-N
MW146.57 g/mol
LogP1.79
Rot. Bonds1

About (2-chlorocyclobuten-1-yl) acetate

(2-chlorocyclobuten-1-yl) acetate (PubChem CID 19887274) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is (2-chlorocyclobuten-1-yl) acetate.

Molecular Properties

Compound Name(2-chlorocyclobuten-1-yl) acetate
PubChem CID19887274
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name(2-chlorocyclobuten-1-yl) acetate
SMILESCC(=O)OC1=C(Cl)CC1
InChIInChI=1S/C6H7ClO2/c1-4(8)9-6-3-2-5(6)7/h2-3H2,1H3
InChIKeyVWMYKSAFCWZTFS-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chlorocyclobuten-1-yl) acetate?
The IUPAC name of (2-chlorocyclobuten-1-yl) acetate (CID 19887274) is (2-chlorocyclobuten-1-yl) acetate.
What is the SMILES notation for (2-chlorocyclobuten-1-yl) acetate?
The canonical SMILES for (2-chlorocyclobuten-1-yl) acetate is CC(=O)OC1=C(Cl)CC1.
What is the InChIKey of (2-chlorocyclobuten-1-yl) acetate?
The InChIKey is VWMYKSAFCWZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c1-4(8)9-6-3-2-5(6)7/h2-3H2,1H3.
What are the key properties of (2-chlorocyclobuten-1-yl) acetate?
(2-chlorocyclobuten-1-yl) acetate has a molecular weight of 146.57 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorocyclobuten-1-yl) acetate is sourced from PubChem (CID 19887274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).