3-fluoro-6-iodo-2-methoxybenzonitrile

C8H5FINO — CID 168780938

IUPAC3-fluoro-6-iodo-2-methoxybenzonitrile
SMILESCOc1c(F)ccc(I)c1C#N
InChIInChI=1S/C8H5FINO/c1-12-8-5(4-11)7(10)3-2-6(8)9/h2-3H,1H3
InChIKeyKDEZNLHNEMFSEM-UHFFFAOYSA-N
MW277.04 g/mol
LogP2.31
Rot. Bonds1

About 3-fluoro-6-iodo-2-methoxybenzonitrile

3-fluoro-6-iodo-2-methoxybenzonitrile (PubChem CID 168780938) has the molecular formula C8H5FINO and a molecular weight of 277.04 g/mol. Its IUPAC name is 3-fluoro-6-iodo-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-6-iodo-2-methoxybenzonitrile
PubChem CID168780938
Molecular FormulaC8H5FINO
Molecular Weight277.04 g/mol
Exact Mass276.94
IUPAC Name3-fluoro-6-iodo-2-methoxybenzonitrile
SMILESCOc1c(F)ccc(I)c1C#N
InChIInChI=1S/C8H5FINO/c1-12-8-5(4-11)7(10)3-2-6(8)9/h2-3H,1H3
InChIKeyKDEZNLHNEMFSEM-UHFFFAOYSA-N
XLogP2.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.04
LogP ≤ 52.31
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-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
3-fluoro-2-(hydroxymethyl)-6-iodobenzonitrile
CID 131342076
2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398825
5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
CID 117361663
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
CID 59698412
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
CID 117403749
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile
CID 177011996
2,6-difluoro-4-iodobenzonitrile
CID 19023068

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-iodo-2-methoxybenzonitrile?
The IUPAC name of 3-fluoro-6-iodo-2-methoxybenzonitrile (CID 168780938) is 3-fluoro-6-iodo-2-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-6-iodo-2-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-6-iodo-2-methoxybenzonitrile is COc1c(F)ccc(I)c1C#N.
What is the InChIKey of 3-fluoro-6-iodo-2-methoxybenzonitrile?
The InChIKey is KDEZNLHNEMFSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FINO/c1-12-8-5(4-11)7(10)3-2-6(8)9/h2-3H,1H3.
What are the key properties of 3-fluoro-6-iodo-2-methoxybenzonitrile?
3-fluoro-6-iodo-2-methoxybenzonitrile has a molecular weight of 277.04 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-iodo-2-methoxybenzonitrile is sourced from PubChem (CID 168780938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).