5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile

C9H8INO2 — CID 131285021

IUPAC5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
SMILESCOc1cc(I)c(CO)cc1C#N
InChIInChI=1S/C9H8INO2/c1-13-9-3-8(10)7(5-12)2-6(9)4-11/h2-3,12H,5H2,1H3
InChIKeyCSZCBSKQCYSHQJ-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.66
Rot. Bonds2

About 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile

5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile (PubChem CID 131285021) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
PubChem CID131285021
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
SMILESCOc1cc(I)c(CO)cc1C#N
InChIInChI=1S/C9H8INO2/c1-13-9-3-8(10)7(5-12)2-6(9)4-11/h2-3,12H,5H2,1H3
InChIKeyCSZCBSKQCYSHQJ-UHFFFAOYSA-N
XLogP1.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
CID 131284997
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
2-(hydroxymethyl)-6-iodo-4-methoxybenzonitrile
CID 131284232
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
3-(hydroxymethyl)-5-iodo-4-methoxybenzonitrile
CID 131285018
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile
CID 117297311
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile?
The IUPAC name of 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile (CID 131285021) is 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile?
The canonical SMILES for 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile is COc1cc(I)c(CO)cc1C#N.
What is the InChIKey of 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile?
The InChIKey is CSZCBSKQCYSHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c1-13-9-3-8(10)7(5-12)2-6(9)4-11/h2-3,12H,5H2,1H3.
What are the key properties of 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile?
5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile has a molecular weight of 289.07 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile is sourced from PubChem (CID 131285021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).