3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile

C11H8INO2 — CID 6456880

IUPAC3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile
SMILESC#CCOc1c(I)cc(C#N)cc1OC
InChIInChI=1S/C11H8INO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-6H,4H2,2H3
InChIKeyMTBOSXIZRNFJRB-UHFFFAOYSA-N
MW313.09 g/mol
LogP2.18
Rot. Bonds3

About 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile

3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile (PubChem CID 6456880) has the molecular formula C11H8INO2 and a molecular weight of 313.09 g/mol. Its IUPAC name is 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile
PubChem CID6456880
Molecular FormulaC11H8INO2
Molecular Weight313.09 g/mol
Exact Mass312.96
IUPAC Name3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile
SMILESC#CCOc1c(I)cc(C#N)cc1OC
InChIInChI=1S/C11H8INO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-6H,4H2,2H3
InChIKeyMTBOSXIZRNFJRB-UHFFFAOYSA-N
XLogP2.18
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-iodo-6-methoxyphenoxy)acetamide
CID 19617721
3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
CID 2229018
4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 91683464
4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 2974967
N-(4-ethoxyphenyl)-1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methanimine
CID 126215520
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine
CID 126217700
3-(hydroxymethyl)-5-iodo-4-methoxybenzonitrile
CID 131285018
3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile
CID 2976167

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile?
The IUPAC name of 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile (CID 6456880) is 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile?
The canonical SMILES for 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile is C#CCOc1c(I)cc(C#N)cc1OC.
What is the InChIKey of 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile?
The InChIKey is MTBOSXIZRNFJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-6H,4H2,2H3.
What are the key properties of 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile?
3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile has a molecular weight of 313.09 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 6456880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).