2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone

C14H7FINO4 — CID 175837385

IUPAC2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone
SMILESO=C=C(Oc1cc([N+](=O)[O-])ccc1I)c1cccc(F)c1
InChIInChI=1S/C14H7FINO4/c15-10-3-1-2-9(6-10)14(8-18)21-13-7-11(17(19)20)4-5-12(13)16/h1-7H
InChIKeyBZPXUFPXDMUCOW-UHFFFAOYSA-N
MW399.12 g/mol
LogP3.59
Rot. Bonds4

About 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone

2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone (PubChem CID 175837385) has the molecular formula C14H7FINO4 and a molecular weight of 399.12 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone
PubChem CID175837385
Molecular FormulaC14H7FINO4
Molecular Weight399.12 g/mol
Exact Mass398.94
IUPAC Name2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone
SMILESO=C=C(Oc1cc([N+](=O)[O-])ccc1I)c1cccc(F)c1
InChIInChI=1S/C14H7FINO4/c15-10-3-1-2-9(6-10)14(8-18)21-13-7-11(17(19)20)4-5-12(13)16/h1-7H
InChIKeyBZPXUFPXDMUCOW-UHFFFAOYSA-N
XLogP3.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.12
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-iodo-5-nitrophenyl) acetate
CID 11347338
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
(E)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396044
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
1-(3-fluorobenzoyl)-N-(2-methoxy-4-nitrophenyl)piperidine-4-carboxamide
CID 17223700
2-chloro-N'-(3-fluorobenzoyl)-4-nitrobenzohydrazide
CID 17386817
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369
1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 161045341

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone?
The IUPAC name of 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone (CID 175837385) is 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone.
What is the SMILES notation for 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone?
The canonical SMILES for 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone is O=C=C(Oc1cc([N+](=O)[O-])ccc1I)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone?
The InChIKey is BZPXUFPXDMUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FINO4/c15-10-3-1-2-9(6-10)14(8-18)21-13-7-11(17(19)20)4-5-12(13)16/h1-7H.
What are the key properties of 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone?
2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone has a molecular weight of 399.12 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone is sourced from PubChem (CID 175837385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).