2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile

C17H15IN2O4 — CID 90813421

IUPAC2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O
InChIInChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3/t11-,16+,17-/m1/s1
InChIKeyYLWBAIINNOCRMM-ZTFRIQLXSA-N
MW438.22 g/mol
LogP2.59
Rot. Bonds1

About 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile

2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile (PubChem CID 90813421) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
PubChem CID90813421
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Name2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O
InChIInChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3/t11-,16+,17-/m1/s1
InChIKeyYLWBAIINNOCRMM-ZTFRIQLXSA-N
XLogP2.59
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
CID 90690568
2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90698265
3-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90705069
[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate
CID 90710096
(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90723724
2-(trifluoromethyl)-4-[(4R,5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90727483
4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90730103
2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90731091
2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 90733527
4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90737908
4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90738349
(5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90738532

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The IUPAC name of 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile (CID 90813421) is 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile.
What is the SMILES notation for 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The canonical SMILES for 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile is C[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O.
What is the InChIKey of 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The InChIKey is YLWBAIINNOCRMM-ZTFRIQLXSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3/t11-,16+,17-/m1/s1.
What are the key properties of 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile has a molecular weight of 438.22 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile is sourced from PubChem (CID 90813421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).