2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine

C9H5F3IN3O2 — CID 130338455

IUPAC2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1ccnc2c1cc(I)n2CC(F)(F)F
InChIInChI=1S/C9H5F3IN3O2/c10-9(11,12)4-15-7(13)3-5-6(16(17)18)1-2-14-8(5)15/h1-3H,4H2
InChIKeyDXAPTRBHWWULOE-UHFFFAOYSA-N
MW371.06 g/mol
LogP3.11
Rot. Bonds2

About 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine

2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine (PubChem CID 130338455) has the molecular formula C9H5F3IN3O2 and a molecular weight of 371.06 g/mol. Its IUPAC name is 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine
PubChem CID130338455
Molecular FormulaC9H5F3IN3O2
Molecular Weight371.06 g/mol
Exact Mass370.94
IUPAC Name2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1ccnc2c1cc(I)n2CC(F)(F)F
InChIInChI=1S/C9H5F3IN3O2/c10-9(11,12)4-15-7(13)3-5-6(16(17)18)1-2-14-8(5)15/h1-3H,4H2
InChIKeyDXAPTRBHWWULOE-UHFFFAOYSA-N
XLogP3.11
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.06
LogP ≤ 53.11
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 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine (CID 130338455) is 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine is O=[N+]([O-])c1ccnc2c1cc(I)n2CC(F)(F)F.
What is the InChIKey of 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is DXAPTRBHWWULOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3IN3O2/c10-9(11,12)4-15-7(13)3-5-6(16(17)18)1-2-14-8(5)15/h1-3H,4H2.
What are the key properties of 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine?
2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 371.06 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 130338455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).