4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile

C17H13IN2O4 — CID 91377358

IUPAC4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESC[C@]12CC(=O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O
InChIInChI=1S/C17H13IN2O4/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/h3-5,22-23H,6H2,1-2H3/t16-,17+/m1/s1
InChIKeyLJALQJAJSFNFIP-SJORKVTESA-N
MW436.21 g/mol
LogP2.80
Rot. Bonds1

About 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile

4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (PubChem CID 91377358) has the molecular formula C17H13IN2O4 and a molecular weight of 436.21 g/mol. Its IUPAC name is 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
PubChem CID91377358
Molecular FormulaC17H13IN2O4
Molecular Weight436.21 g/mol
Exact Mass435.99
IUPAC Name4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESC[C@]12CC(=O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O
InChIInChI=1S/C17H13IN2O4/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/h3-5,22-23H,6H2,1-2H3/t16-,17+/m1/s1
InChIKeyLJALQJAJSFNFIP-SJORKVTESA-N
XLogP2.80
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 91090272
5-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91424587
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
(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-4,7-dimethyl-6H-4,7-epoxyisoindole-5-carboxylic acid
CID 91064358
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
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-(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
2-(trifluoromethyl)-4-[(4S,7S)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91045445
4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91933533

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (CID 91377358) is 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is C[C@]12CC(=O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O.
What is the InChIKey of 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The InChIKey is LJALQJAJSFNFIP-SJORKVTESA-N. The full InChI is InChI=1S/C17H13IN2O4/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/h3-5,22-23H,6H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile has a molecular weight of 436.21 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is sourced from PubChem (CID 91377358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).