1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid

C10H8FIN2O4 — CID 66086940

IUPAC1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C10H8FIN2O4/c11-6-1-8(9(14(17)18)2-7(6)12)13-3-5(4-13)10(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyAIJAYYRYKAQGED-UHFFFAOYSA-N
MW366.09 g/mol
LogP1.86
Rot. Bonds3

About 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid

1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid (PubChem CID 66086940) has the molecular formula C10H8FIN2O4 and a molecular weight of 366.09 g/mol. Its IUPAC name is 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
PubChem CID66086940
Molecular FormulaC10H8FIN2O4
Molecular Weight366.09 g/mol
Exact Mass365.95
IUPAC Name1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C10H8FIN2O4/c11-6-1-8(9(14(17)18)2-7(6)12)13-3-5(4-13)10(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyAIJAYYRYKAQGED-UHFFFAOYSA-N
XLogP1.86
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.09
LogP ≤ 51.86
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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Related Compounds

2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 66433636
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
CID 66101076
7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66088682
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
CID 122064571
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid (CID 66086940) is 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid is O=C(O)C1CN(c2cc(F)c(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid?
The InChIKey is AIJAYYRYKAQGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FIN2O4/c11-6-1-8(9(14(17)18)2-7(6)12)13-3-5(4-13)10(15)16/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid?
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid has a molecular weight of 366.09 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 66086940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).