2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid

C12H12FIN2O5 — CID 66433636

IUPAC2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H12FIN2O5/c13-8-4-10(11(16(19)20)5-9(8)14)15-1-2-21-7(6-15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyHXWQDLTWQPAZFU-UHFFFAOYSA-N
MW410.14 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid

2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid (PubChem CID 66433636) has the molecular formula C12H12FIN2O5 and a molecular weight of 410.14 g/mol. Its IUPAC name is 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
PubChem CID66433636
Molecular FormulaC12H12FIN2O5
Molecular Weight410.14 g/mol
Exact Mass409.98
IUPAC Name2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H12FIN2O5/c13-8-4-10(11(16(19)20)5-9(8)14)15-1-2-21-7(6-15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyHXWQDLTWQPAZFU-UHFFFAOYSA-N
XLogP2.02
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
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-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 115499945
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
2-[4-(2-fluoro-4-sulfamoylphenyl)morpholin-2-yl]acetic acid
CID 66433060

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid (CID 66433636) is 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid is O=C(O)CC1CN(c2cc(F)c(I)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid?
The InChIKey is HXWQDLTWQPAZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIN2O5/c13-8-4-10(11(16(19)20)5-9(8)14)15-1-2-21-7(6-15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18).
What are the key properties of 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid?
2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid has a molecular weight of 410.14 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 66433636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).