4-(iodomethyl)-2-methoxybenzonitrile

C9H8INO — CID 106794525

IUPAC4-(iodomethyl)-2-methoxybenzonitrile
SMILESCOc1cc(CI)ccc1C#N
InChIInChI=1S/C9H8INO/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4H,5H2,1H3
InChIKeyGQMHJEMANJXWLZ-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.50
Rot. Bonds2

About 4-(iodomethyl)-2-methoxybenzonitrile

4-(iodomethyl)-2-methoxybenzonitrile (PubChem CID 106794525) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 4-(iodomethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(iodomethyl)-2-methoxybenzonitrile
PubChem CID106794525
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name4-(iodomethyl)-2-methoxybenzonitrile
SMILESCOc1cc(CI)ccc1C#N
InChIInChI=1S/C9H8INO/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4H,5H2,1H3
InChIKeyGQMHJEMANJXWLZ-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile
CID 132819550
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
4-(iodomethyl)-2-methoxyphenol
CID 15255516

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(iodomethyl)-2-methoxybenzonitrile (CID 106794525) is 4-(iodomethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(iodomethyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(iodomethyl)-2-methoxybenzonitrile is COc1cc(CI)ccc1C#N.
What is the InChIKey of 4-(iodomethyl)-2-methoxybenzonitrile?
The InChIKey is GQMHJEMANJXWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4H,5H2,1H3.
What are the key properties of 4-(iodomethyl)-2-methoxybenzonitrile?
4-(iodomethyl)-2-methoxybenzonitrile 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 4-(iodomethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 106794525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).