7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C16H10F3IN2O4 — CID 67252653

IUPAC7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(I)cc([N+](=O)[O-])cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10F3IN2O4/c17-16(18,19)26-12-3-1-9(2-4-12)7-21-8-10-5-11(22(24)25)6-13(20)14(10)15(21)23/h1-6H,7-8H2
InChIKeyRYODZPAYVXPJPX-UHFFFAOYSA-N
MW478.16 g/mol
LogP4.25
Rot. Bonds4

About 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 67252653) has the molecular formula C16H10F3IN2O4 and a molecular weight of 478.16 g/mol. Its IUPAC name is 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID67252653
Molecular FormulaC16H10F3IN2O4
Molecular Weight478.16 g/mol
Exact Mass477.96
IUPAC Name7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(I)cc([N+](=O)[O-])cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10F3IN2O4/c17-16(18,19)26-12-3-1-9(2-4-12)7-21-8-10-5-11(22(24)25)6-13(20)14(10)15(21)23/h1-6H,7-8H2
InChIKeyRYODZPAYVXPJPX-UHFFFAOYSA-N
XLogP4.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.16
LogP ≤ 54.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 67252653) is 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(I)cc([N+](=O)[O-])cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is RYODZPAYVXPJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3IN2O4/c17-16(18,19)26-12-3-1-9(2-4-12)7-21-8-10-5-11(22(24)25)6-13(20)14(10)15(21)23/h1-6H,7-8H2.
What are the key properties of 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 478.16 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 67252653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).