2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid

C11H12FIN2O5 — CID 66088489

IUPAC2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
SMILESCOCCN(CC(=O)O)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FIN2O5/c1-20-3-2-14(6-11(16)17)9-4-7(12)8(13)5-10(9)15(18)19/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyFLDCTXDCRQTZLP-UHFFFAOYSA-N
MW398.13 g/mol
LogP1.88
Rot. Bonds7

About 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid

2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid (PubChem CID 66088489) has the molecular formula C11H12FIN2O5 and a molecular weight of 398.13 g/mol. Its IUPAC name is 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
PubChem CID66088489
Molecular FormulaC11H12FIN2O5
Molecular Weight398.13 g/mol
Exact Mass397.98
IUPAC Name2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
SMILESCOCCN(CC(=O)O)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FIN2O5/c1-20-3-2-14(6-11(16)17)9-4-7(12)8(13)5-10(9)15(18)19/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyFLDCTXDCRQTZLP-UHFFFAOYSA-N
XLogP1.88
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.13
LogP ≤ 51.88
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

2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675
2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
CID 115555395
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
2-[2-methoxyethyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 66280014
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
CID 66100693
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
The IUPAC name of 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid (CID 66088489) is 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid is COCCN(CC(=O)O)c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
The InChIKey is FLDCTXDCRQTZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O5/c1-20-3-2-14(6-11(16)17)9-4-7(12)8(13)5-10(9)15(18)19/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid?
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid has a molecular weight of 398.13 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid is sourced from PubChem (CID 66088489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).