2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione

C14H7IN2O4 — CID 168516776

IUPAC2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H7IN2O4/c15-11-6-5-8(17(20)21)7-12(11)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H
InChIKeyAHTACYPGHRIKDH-UHFFFAOYSA-N
MW394.12 g/mol
LogP3.00
Rot. Bonds2

About 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione

2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione (PubChem CID 168516776) has the molecular formula C14H7IN2O4 and a molecular weight of 394.12 g/mol. Its IUPAC name is 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
PubChem CID168516776
Molecular FormulaC14H7IN2O4
Molecular Weight394.12 g/mol
Exact Mass393.95
IUPAC Name2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H7IN2O4/c15-11-6-5-8(17(20)21)7-12(11)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H
InChIKeyAHTACYPGHRIKDH-UHFFFAOYSA-N
XLogP3.00
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.12
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-[2-(5-nitro-2-pyridinyl)phenyl]isoindole-1,3-dione
CID 132602346
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
2-(7-nitro-9H-fluoren-2-yl)isoindole-1,3-dione
CID 3874335
6-nitro-1-phenylindole-2,3-dione
CID 2750946
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
CID 7034915
2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione
CID 101469375
2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile
CID 168519216
2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 136830770
5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione (CID 168516776) is 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione?
The InChIKey is AHTACYPGHRIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7IN2O4/c15-11-6-5-8(17(20)21)7-12(11)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H.
What are the key properties of 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione?
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione has a molecular weight of 394.12 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 168516776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).