5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide

C11H7FIN3O3 — CID 142729580

IUPAC5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide
SMILESO=C(NC1=NC=IC=C1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7FIN3O3/c12-7-1-2-9(16(18)19)8(5-7)11(17)15-10-3-4-13-6-14-10/h1-6H,(H,14,15,17)
InChIKeyOSSMKDXWOUGEOB-UHFFFAOYSA-N
MW375.10 g/mol
LogP2.12
Rot. Bonds2

About 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide

5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide (PubChem CID 142729580) has the molecular formula C11H7FIN3O3 and a molecular weight of 375.10 g/mol. Its IUPAC name is 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide
PubChem CID142729580
Molecular FormulaC11H7FIN3O3
Molecular Weight375.10 g/mol
Exact Mass374.95
IUPAC Name5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide
SMILESO=C(NC1=NC=IC=C1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7FIN3O3/c12-7-1-2-9(16(18)19)8(5-7)11(17)15-10-3-4-13-6-14-10/h1-6H,(H,14,15,17)
InChIKeyOSSMKDXWOUGEOB-UHFFFAOYSA-N
XLogP2.12
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide (CID 142729580) is 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide is O=C(NC1=NC=IC=C1)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide?
The InChIKey is OSSMKDXWOUGEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FIN3O3/c12-7-1-2-9(16(18)19)8(5-7)11(17)15-10-3-4-13-6-14-10/h1-6H,(H,14,15,17).
What are the key properties of 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide?
5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide has a molecular weight of 375.10 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-2-nitrobenzamide is sourced from PubChem (CID 142729580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).