3-iodo-4-methoxy-5-methylbenzonitrile

C9H8INO — CID 166637933

IUPAC3-iodo-4-methoxy-5-methylbenzonitrile
SMILESCOc1c(C)cc(C#N)cc1I
InChIInChI=1S/C9H8INO/c1-6-3-7(5-11)4-8(10)9(6)12-2/h3-4H,1-2H3
InChIKeyBVTDXFPSOMHYAO-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.48
Rot. Bonds1

About 3-iodo-4-methoxy-5-methylbenzonitrile

3-iodo-4-methoxy-5-methylbenzonitrile (PubChem CID 166637933) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 3-iodo-4-methoxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-iodo-4-methoxy-5-methylbenzonitrile
PubChem CID166637933
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name3-iodo-4-methoxy-5-methylbenzonitrile
SMILESCOc1c(C)cc(C#N)cc1I
InChIInChI=1S/C9H8INO/c1-6-3-7(5-11)4-8(10)9(6)12-2/h3-4H,1-2H3
InChIKeyBVTDXFPSOMHYAO-UHFFFAOYSA-N
XLogP2.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.48
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

3-(hydroxymethyl)-5-iodo-4-methoxybenzonitrile
CID 131285018
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
3,5-dimethyl-4-trimethylsilyloxybenzonitrile
CID 167714450
3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile
CID 6456880
4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile
CID 66095649
CID 168890257
CID 168890257
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803
4-cyano-2-iodo-6-methylbenzenesulfonyl chloride
CID 118816132
2-(4-cyano-2-iodo-6-methoxyphenoxy)acetamide
CID 19617721
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-5-methylbenzonitrile?
The IUPAC name of 3-iodo-4-methoxy-5-methylbenzonitrile (CID 166637933) is 3-iodo-4-methoxy-5-methylbenzonitrile.
What is the SMILES notation for 3-iodo-4-methoxy-5-methylbenzonitrile?
The canonical SMILES for 3-iodo-4-methoxy-5-methylbenzonitrile is COc1c(C)cc(C#N)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-5-methylbenzonitrile?
The InChIKey is BVTDXFPSOMHYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c1-6-3-7(5-11)4-8(10)9(6)12-2/h3-4H,1-2H3.
What are the key properties of 3-iodo-4-methoxy-5-methylbenzonitrile?
3-iodo-4-methoxy-5-methylbenzonitrile has a molecular weight of 273.07 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-5-methylbenzonitrile is sourced from PubChem (CID 166637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).