2-(5-iodo-2-methylphenoxy)acetonitrile

C9H8INO — CID 130741781

IUPAC2-(5-iodo-2-methylphenoxy)acetonitrile
SMILESCc1ccc(I)cc1OCC#N
InChIInChI=1S/C9H8INO/c1-7-2-3-8(10)6-9(7)12-5-4-11/h2-3,6H,5H2,1H3
InChIKeyJLQSCVUYGLHGCM-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.50
Rot. Bonds2

About 2-(5-iodo-2-methylphenoxy)acetonitrile

2-(5-iodo-2-methylphenoxy)acetonitrile (PubChem CID 130741781) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 2-(5-iodo-2-methylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-(5-iodo-2-methylphenoxy)acetonitrile
PubChem CID130741781
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name2-(5-iodo-2-methylphenoxy)acetonitrile
SMILESCc1ccc(I)cc1OCC#N
InChIInChI=1S/C9H8INO/c1-7-2-3-8(10)6-9(7)12-5-4-11/h2-3,6H,5H2,1H3
InChIKeyJLQSCVUYGLHGCM-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
4-iodo-2-(3-methoxypropoxy)-1-methylbenzene
CID 143499905
3-(5-iodo-2-methylphenoxy)propylsilane
CID 162065342
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile
CID 158897966
2-(4-iodo-2-methoxyphenyl)acetonitrile
CID 91883503
2-(4-iodo-2-methylphenyl)acetonitrile
CID 91883703
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
2-(5-methylquinolin-8-yl)oxyacetonitrile
CID 71319987
2-(2-hydroxy-4-methoxyphenoxy)acetonitrile
CID 130057675
2-[2-(aminomethyl)-5-methylphenoxy]acetonitrile
CID 82503453

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-2-methylphenoxy)acetonitrile?
The IUPAC name of 2-(5-iodo-2-methylphenoxy)acetonitrile (CID 130741781) is 2-(5-iodo-2-methylphenoxy)acetonitrile.
What is the SMILES notation for 2-(5-iodo-2-methylphenoxy)acetonitrile?
The canonical SMILES for 2-(5-iodo-2-methylphenoxy)acetonitrile is Cc1ccc(I)cc1OCC#N.
What is the InChIKey of 2-(5-iodo-2-methylphenoxy)acetonitrile?
The InChIKey is JLQSCVUYGLHGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c1-7-2-3-8(10)6-9(7)12-5-4-11/h2-3,6H,5H2,1H3.
What are the key properties of 2-(5-iodo-2-methylphenoxy)acetonitrile?
2-(5-iodo-2-methylphenoxy)acetonitrile has a molecular weight of 273.07 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-2-methylphenoxy)acetonitrile is sourced from PubChem (CID 130741781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).