[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate

C11H10ClNO2 — CID 141382570

IUPAC[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
SMILESN#CC[C@@H](CCl)OC(=O)c1ccccc1
InChIInChI=1S/C11H10ClNO2/c12-8-10(6-7-13)15-11(14)9-4-2-1-3-5-9/h1-5,10H,6,8H2/t10-/m0/s1
InChIKeyNLEFPHDPWPXOEU-JTQLQIEISA-N
MW223.66 g/mol
LogP2.36
Rot. Bonds4

About [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate

[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate (PubChem CID 141382570) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
PubChem CID141382570
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
SMILESN#CC[C@@H](CCl)OC(=O)c1ccccc1
InChIInChI=1S/C11H10ClNO2/c12-8-10(6-7-13)15-11(14)9-4-2-1-3-5-9/h1-5,10H,6,8H2/t10-/m0/s1
InChIKeyNLEFPHDPWPXOEU-JTQLQIEISA-N
XLogP2.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.36
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

(2-benzoyloxy-3-chloropropyl)-trimethylazanium
CID 14275925
[chloro(cyano)methyl] benzoate
CID 152540705
1-phenylethyl benzoate
CID 174857426
bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
CID 162187364
[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(2-cyanoacetyl) benzoate
CID 91061587
1-cyanoprop-2-enyl benzoate
CID 13229624
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
1,2,2-trichloroethyl benzoate
CID 67853900

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate?
The IUPAC name of [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate (CID 141382570) is [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate is N#CC[C@@H](CCl)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate?
The InChIKey is NLEFPHDPWPXOEU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-8-10(6-7-13)15-11(14)9-4-2-1-3-5-9/h1-5,10H,6,8H2/t10-/m0/s1.
What are the key properties of [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate?
[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate has a molecular weight of 223.66 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-cyanopropan-2-yl] benzoate is sourced from PubChem (CID 141382570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).