7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H12FIN2O4 — CID 66088682

IUPAC7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12FIN2O4/c14-8-4-11(12(17(20)21)5-9(8)15)16-6-1-2-10(16)7(3-6)13(18)19/h4-7,10H,1-3H2,(H,18,19)
InChIKeyXSNVMBAJBFZORG-UHFFFAOYSA-N
MW406.15 g/mol
LogP2.78
Rot. Bonds3

About 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 66088682) has the molecular formula C13H12FIN2O4 and a molecular weight of 406.15 g/mol. Its IUPAC name is 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID66088682
Molecular FormulaC13H12FIN2O4
Molecular Weight406.15 g/mol
Exact Mass405.98
IUPAC Name7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12FIN2O4/c14-8-4-11(12(17(20)21)5-9(8)15)16-6-1-2-10(16)7(3-6)13(18)19/h4-7,10H,1-3H2,(H,18,19)
InChIKeyXSNVMBAJBFZORG-UHFFFAOYSA-N
XLogP2.78
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.15
LogP ≤ 52.78
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

1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
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
4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 66433636
8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 66111668
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
CID 66101076
(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 66102230

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 66088682) is 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XSNVMBAJBFZORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN2O4/c14-8-4-11(12(17(20)21)5-9(8)15)16-6-1-2-10(16)7(3-6)13(18)19/h4-7,10H,1-3H2,(H,18,19).
What are the key properties of 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 406.15 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 66088682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).