2-chloro-2-phenoxyacetonitrile

C8H6ClNO — CID 53400486

IUPAC2-chloro-2-phenoxyacetonitrile
SMILESN#CC(Cl)Oc1ccccc1
InChIInChI=1S/C8H6ClNO/c9-8(6-10)11-7-4-2-1-3-5-7/h1-5,8H
InChIKeyFLFGKOYMYJTXQX-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.15
Rot. Bonds2

About 2-chloro-2-phenoxyacetonitrile

2-chloro-2-phenoxyacetonitrile (PubChem CID 53400486) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 2-chloro-2-phenoxyacetonitrile.

Molecular Properties

Compound Name2-chloro-2-phenoxyacetonitrile
PubChem CID53400486
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name2-chloro-2-phenoxyacetonitrile
SMILESN#CC(Cl)Oc1ccccc1
InChIInChI=1S/C8H6ClNO/c9-8(6-10)11-7-4-2-1-3-5-7/h1-5,8H
InChIKeyFLFGKOYMYJTXQX-UHFFFAOYSA-N
XLogP2.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[chloro(cyano)methyl] benzoate
CID 152540705
1,2-dichloropropoxybenzene
CID 118151210
chloroform;1-phenoxyethanol
CID 160851082
1-chloroprop-2-enoxybenzene
CID 23328786
dichloro-hydroxy-phenoxyphosphanium
CID 23414991
4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile
CID 130209313
2-phenoxynonanenitrile
CID 68573362
1-phenoxyethanol;trihydrate
CID 175915128
(2R)-2-(4-ethoxyphenoxy)-2-phenylacetonitrile
CID 174633884
sodium;2-chloro-2-phenylacetonitrile;hydride
CID 174617454
(2R)-2-(4-methoxyphenoxy)-2-phenylacetonitrile
CID 174733563
(2R)-2-amino-2-(2-phenoxyphenyl)acetonitrile
CID 129373301

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-phenoxyacetonitrile?
The IUPAC name of 2-chloro-2-phenoxyacetonitrile (CID 53400486) is 2-chloro-2-phenoxyacetonitrile.
What is the SMILES notation for 2-chloro-2-phenoxyacetonitrile?
The canonical SMILES for 2-chloro-2-phenoxyacetonitrile is N#CC(Cl)Oc1ccccc1.
What is the InChIKey of 2-chloro-2-phenoxyacetonitrile?
The InChIKey is FLFGKOYMYJTXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-8(6-10)11-7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of 2-chloro-2-phenoxyacetonitrile?
2-chloro-2-phenoxyacetonitrile has a molecular weight of 167.59 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenoxyacetonitrile is sourced from PubChem (CID 53400486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).