1-cyanopropan-2-yl 2-chloroacetate

C6H8ClNO2 — CID 14815419

IUPAC1-cyanopropan-2-yl 2-chloroacetate
SMILESCC(CC#N)OC(=O)CCl
InChIInChI=1S/C6H8ClNO2/c1-5(2-3-8)10-6(9)4-7/h5H,2,4H2,1H3
InChIKeyGEPZZPWBTGHWTH-UHFFFAOYSA-N
MW161.59 g/mol
LogP1.07
Rot. Bonds3

About 1-cyanopropan-2-yl 2-chloroacetate

1-cyanopropan-2-yl 2-chloroacetate (PubChem CID 14815419) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is 1-cyanopropan-2-yl 2-chloroacetate.

Molecular Properties

Compound Name1-cyanopropan-2-yl 2-chloroacetate
PubChem CID14815419
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name1-cyanopropan-2-yl 2-chloroacetate
SMILESCC(CC#N)OC(=O)CCl
InChIInChI=1S/C6H8ClNO2/c1-5(2-3-8)10-6(9)4-7/h5H,2,4H2,1H3
InChIKeyGEPZZPWBTGHWTH-UHFFFAOYSA-N
XLogP1.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
azane;1-cyanopropan-2-yl cyclopropanecarboxylate
CID 174380982
2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride
CID 172729134
2-[2-[2-(2-chloroacetyl)oxypropoxy]propoxy]propyl 2-chloroacetate
CID 118067128
[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate
CID 101129195
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
methyl 4-cyano-3-methylbutanoate
CID 83479099
[(2R,3R,4E,6E)-7-cyano-3-ethylhepta-4,6-dien-2-yl] 2-chloroacetate
CID 101130115
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
1-chloropropan-2-yl 2-fluoroacetate
CID 55303373
1,2,2-trichloroethyl 2-chloroacetate
CID 87348134

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropan-2-yl 2-chloroacetate?
The IUPAC name of 1-cyanopropan-2-yl 2-chloroacetate (CID 14815419) is 1-cyanopropan-2-yl 2-chloroacetate.
What is the SMILES notation for 1-cyanopropan-2-yl 2-chloroacetate?
The canonical SMILES for 1-cyanopropan-2-yl 2-chloroacetate is CC(CC#N)OC(=O)CCl.
What is the InChIKey of 1-cyanopropan-2-yl 2-chloroacetate?
The InChIKey is GEPZZPWBTGHWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2/c1-5(2-3-8)10-6(9)4-7/h5H,2,4H2,1H3.
What are the key properties of 1-cyanopropan-2-yl 2-chloroacetate?
1-cyanopropan-2-yl 2-chloroacetate has a molecular weight of 161.59 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropan-2-yl 2-chloroacetate is sourced from PubChem (CID 14815419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).