2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile

C9H8INO2 — CID 131284997

IUPAC2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
SMILESCOc1cc(I)c(CO)c(C#N)c1
InChIInChI=1S/C9H8INO2/c1-13-7-2-6(4-11)8(5-12)9(10)3-7/h2-3,12H,5H2,1H3
InChIKeyRUFOOIQRLVDTTF-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.66
Rot. Bonds2

About 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile

2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile (PubChem CID 131284997) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
PubChem CID131284997
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
SMILESCOc1cc(I)c(CO)c(C#N)c1
InChIInChI=1S/C9H8INO2/c1-13-7-2-6(4-11)8(5-12)9(10)3-7/h2-3,12H,5H2,1H3
InChIKeyRUFOOIQRLVDTTF-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

3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile
CID 131297257
5-fluoro-2-(hydroxymethyl)-3-iodobenzonitrile
CID 131346162
2-(hydroxymethyl)-6-iodo-4-methoxybenzonitrile
CID 131284232
5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
CID 131285021
2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
CID 131532473
2-(bromomethyl)-3-chloro-5-methoxybenzonitrile
CID 171015694
3-cyano-2-iodo-5-methoxybenzoyl chloride
CID 171025594
[2,3-bis(hydroxymethyl)-5-methoxyphenyl]methanol
CID 90759523
2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile
CID 131611253
2-(chloromethyl)-6-iodo-4-methoxybenzonitrile
CID 171018685
(2-chloro-3-iodo-5-methoxyphenyl)methanol
CID 171003289
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile (CID 131284997) is 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile is COc1cc(I)c(CO)c(C#N)c1.
What is the InChIKey of 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile?
The InChIKey is RUFOOIQRLVDTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c1-13-7-2-6(4-11)8(5-12)9(10)3-7/h2-3,12H,5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile?
2-(hydroxymethyl)-3-iodo-5-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 2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile is sourced from PubChem (CID 131284997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).