2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

C16H9IN2O5 — CID 27999930

IUPAC2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(I)cc1
InChIInChI=1S/C16H9IN2O5/c17-10-3-1-9(2-4-10)14(20)8-18-15(21)12-6-5-11(19(23)24)7-13(12)16(18)22/h1-7H,8H2
InChIKeyCPGLAHAGMKCBQN-UHFFFAOYSA-N
MW436.16 g/mol
LogP2.68
Rot. Bonds4

About 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 27999930) has the molecular formula C16H9IN2O5 and a molecular weight of 436.16 g/mol. Its IUPAC name is 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID27999930
Molecular FormulaC16H9IN2O5
Molecular Weight436.16 g/mol
Exact Mass435.96
IUPAC Name2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(I)cc1
InChIInChI=1S/C16H9IN2O5/c17-10-3-1-9(2-4-10)14(20)8-18-15(21)12-6-5-11(19(23)24)7-13(12)16(18)22/h1-7H,8H2
InChIKeyCPGLAHAGMKCBQN-UHFFFAOYSA-N
XLogP2.68
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.16
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 8520452
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796935
4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730226
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 27999930) is 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(I)cc1.
What is the InChIKey of 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is CPGLAHAGMKCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O5/c17-10-3-1-9(2-4-10)14(20)8-18-15(21)12-6-5-11(19(23)24)7-13(12)16(18)22/h1-7H,8H2.
What are the key properties of 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 436.16 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 27999930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).