2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid

C11H10FIN2O4 — CID 66086945

IUPAC2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H10FIN2O4/c12-7-2-9(10(15(18)19)3-8(7)13)14-4-6(5-14)1-11(16)17/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyHLPUFXUNJWNNCK-UHFFFAOYSA-N
MW380.11 g/mol
LogP2.25
Rot. Bonds4

About 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid

2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid (PubChem CID 66086945) has the molecular formula C11H10FIN2O4 and a molecular weight of 380.11 g/mol. Its IUPAC name is 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
PubChem CID66086945
Molecular FormulaC11H10FIN2O4
Molecular Weight380.11 g/mol
Exact Mass379.97
IUPAC Name2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H10FIN2O4/c12-7-2-9(10(15(18)19)3-8(7)13)14-4-6(5-14)1-11(16)17/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyHLPUFXUNJWNNCK-UHFFFAOYSA-N
XLogP2.25
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 52.25
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-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 66433636
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
CID 66101076
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
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616845
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid (CID 66086945) is 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid?
The InChIKey is HLPUFXUNJWNNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FIN2O4/c12-7-2-9(10(15(18)19)3-8(7)13)14-4-6(5-14)1-11(16)17/h2-3,6H,1,4-5H2,(H,16,17).
What are the key properties of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid?
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid has a molecular weight of 380.11 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 66086945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).