2-(2-chlorophenyl)-2-methoxyacetonitrile

C9H8ClNO — CID 66072979

IUPAC2-(2-chlorophenyl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1ccccc1Cl
InChIInChI=1S/C9H8ClNO/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9H,1H3
InChIKeyXCZZVTNTIRSPFT-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.55
Rot. Bonds2

About 2-(2-chlorophenyl)-2-methoxyacetonitrile

2-(2-chlorophenyl)-2-methoxyacetonitrile (PubChem CID 66072979) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-methoxyacetonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-methoxyacetonitrile
PubChem CID66072979
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-(2-chlorophenyl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1ccccc1Cl
InChIInChI=1S/C9H8ClNO/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9H,1H3
InChIKeyXCZZVTNTIRSPFT-UHFFFAOYSA-N
XLogP2.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methoxy-2-phenylacetonitrile
CID 320056
2-(2-Chlorophenyl)oxirane
CID 560709
(2R)-2-(2-chlorophenyl)oxirane
CID 12035191
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900
4-Chloro-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97941
1-Chloro-4-(3-chloro-1-methoxypropyl)benzene
CID 97935
4-Chloro-gamma-ethoxybenzenebutanenitrile
CID 97939
gamma-Methoxybenzenebutanenitrile
CID 97991
1,3-Dichloro-2-(methoxymethyl)benzene
CID 118490
1-(2-Chlorophenyl)propyl hydrogen carbonimidate
CID 15534
(R)-(+)-4-Chloromandelonitrile
CID 9497658
3-(4-Chlorophenyl)-3-hydroxy-2-methylpropanenitrile
CID 12092601

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-methoxyacetonitrile?
The IUPAC name of 2-(2-chlorophenyl)-2-methoxyacetonitrile (CID 66072979) is 2-(2-chlorophenyl)-2-methoxyacetonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-2-methoxyacetonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-2-methoxyacetonitrile is COC(C#N)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-2-methoxyacetonitrile?
The InChIKey is XCZZVTNTIRSPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9H,1H3.
What are the key properties of 2-(2-chlorophenyl)-2-methoxyacetonitrile?
2-(2-chlorophenyl)-2-methoxyacetonitrile has a molecular weight of 181.62 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-methoxyacetonitrile is sourced from PubChem (CID 66072979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).