[chloro(cyano)methyl] benzoate

C9H6ClNO2 — CID 152540705

IUPAC[chloro(cyano)methyl] benzoate
SMILESN#CC(Cl)OC(=O)c1ccccc1
InChIInChI=1S/C9H6ClNO2/c10-8(6-11)13-9(12)7-4-2-1-3-5-7/h1-5,8H
InChIKeyYLMFQKJGXIXQPX-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.93
Rot. Bonds2

About [chloro(cyano)methyl] benzoate

[chloro(cyano)methyl] benzoate (PubChem CID 152540705) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is [chloro(cyano)methyl] benzoate.

Molecular Properties

Compound Name[chloro(cyano)methyl] benzoate
PubChem CID152540705
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name[chloro(cyano)methyl] benzoate
SMILESN#CC(Cl)OC(=O)c1ccccc1
InChIInChI=1S/C9H6ClNO2/c10-8(6-11)13-9(12)7-4-2-1-3-5-7/h1-5,8H
InChIKeyYLMFQKJGXIXQPX-UHFFFAOYSA-N
XLogP1.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.93
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

[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
1-cyanoprop-2-enyl benzoate
CID 13229624
1,2,2-trichloroethyl benzoate
CID 67853900
2-benzoyloxy-2-chloroacetic acid
CID 173354746
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
CID 141382570
1,1,1-trichloropropan-2-yl benzoate
CID 569862
2-chloro-2-phenoxyacetonitrile
CID 53400486
[hydroxy(phenyl)methyl] benzoate
CID 22715526
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125

Frequently Asked Questions

What is the IUPAC name of [chloro(cyano)methyl] benzoate?
The IUPAC name of [chloro(cyano)methyl] benzoate (CID 152540705) is [chloro(cyano)methyl] benzoate.
What is the SMILES notation for [chloro(cyano)methyl] benzoate?
The canonical SMILES for [chloro(cyano)methyl] benzoate is N#CC(Cl)OC(=O)c1ccccc1.
What is the InChIKey of [chloro(cyano)methyl] benzoate?
The InChIKey is YLMFQKJGXIXQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-8(6-11)13-9(12)7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of [chloro(cyano)methyl] benzoate?
[chloro(cyano)methyl] benzoate has a molecular weight of 195.61 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(cyano)methyl] benzoate is sourced from PubChem (CID 152540705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).