(1-chloro-2-cyanopropan-2-yl) acetate

C6H8ClNO2 — CID 55303868

IUPAC(1-chloro-2-cyanopropan-2-yl) acetate
SMILESCC(=O)OC(C)(C#N)CCl
InChIInChI=1S/C6H8ClNO2/c1-5(9)10-6(2,3-7)4-8/h3H2,1-2H3
InChIKeyGUGQNNUDCAUVCX-UHFFFAOYSA-N
MW161.59 g/mol
LogP1.07
Rot. Bonds2

About (1-chloro-2-cyanopropan-2-yl) acetate

(1-chloro-2-cyanopropan-2-yl) acetate (PubChem CID 55303868) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is (1-chloro-2-cyanopropan-2-yl) acetate.

Molecular Properties

Compound Name(1-chloro-2-cyanopropan-2-yl) acetate
PubChem CID55303868
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name(1-chloro-2-cyanopropan-2-yl) acetate
SMILESCC(=O)OC(C)(C#N)CCl
InChIInChI=1S/C6H8ClNO2/c1-5(9)10-6(2,3-7)4-8/h3H2,1-2H3
InChIKeyGUGQNNUDCAUVCX-UHFFFAOYSA-N
XLogP1.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-chloro-2-cyanopropan-2-yl) acetate?
The IUPAC name of (1-chloro-2-cyanopropan-2-yl) acetate (CID 55303868) is (1-chloro-2-cyanopropan-2-yl) acetate.
What is the SMILES notation for (1-chloro-2-cyanopropan-2-yl) acetate?
The canonical SMILES for (1-chloro-2-cyanopropan-2-yl) acetate is CC(=O)OC(C)(C#N)CCl.
What is the InChIKey of (1-chloro-2-cyanopropan-2-yl) acetate?
The InChIKey is GUGQNNUDCAUVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2/c1-5(9)10-6(2,3-7)4-8/h3H2,1-2H3.
What are the key properties of (1-chloro-2-cyanopropan-2-yl) acetate?
(1-chloro-2-cyanopropan-2-yl) acetate has a molecular weight of 161.59 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-cyanopropan-2-yl) acetate is sourced from PubChem (CID 55303868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).