4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile

C17H13IN2O3 — CID 91090272

IUPAC4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESC[C@]12C=C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O
InChIInChI=1S/C17H13IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-7,21-22H,1-2H3/t16-,17+
InChIKeyGPANYGMTFIAJQG-CALCHBBNSA-N
MW420.21 g/mol
LogP3.40
Rot. Bonds1

About 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile

4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (PubChem CID 91090272) has the molecular formula C17H13IN2O3 and a molecular weight of 420.21 g/mol. Its IUPAC name is 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
PubChem CID91090272
Molecular FormulaC17H13IN2O3
Molecular Weight420.21 g/mol
Exact Mass420.00
IUPAC Name4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESC[C@]12C=C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O
InChIInChI=1S/C17H13IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-7,21-22H,1-2H3/t16-,17+
InChIKeyGPANYGMTFIAJQG-CALCHBBNSA-N
XLogP3.40
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 91377358
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91193300
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
4-[(3aR,5S)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 71156518
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91202925
2-(trifluoromethyl)-4-[(4S,7S)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91045445
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
CID 91508150

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (CID 91090272) is 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is C[C@]12C=C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O.
What is the InChIKey of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The InChIKey is GPANYGMTFIAJQG-CALCHBBNSA-N. The full InChI is InChI=1S/C17H13IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-7,21-22H,1-2H3/t16-,17+.
What are the key properties of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile has a molecular weight of 420.21 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is sourced from PubChem (CID 91090272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).