2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid

C11H12FIN2O4 — CID 66086178

IUPAC2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1cc(F)c(I)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-11(2,10(16)17)14(3)8-4-6(12)7(13)5-9(8)15(18)19/h4-5H,1-3H3,(H,16,17)
InChIKeyWZORRQHNSPMLSB-UHFFFAOYSA-N
MW382.13 g/mol
LogP2.64
Rot. Bonds4

About 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid

2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 66086178) has the molecular formula C11H12FIN2O4 and a molecular weight of 382.13 g/mol. Its IUPAC name is 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID66086178
Molecular FormulaC11H12FIN2O4
Molecular Weight382.13 g/mol
Exact Mass381.98
IUPAC Name2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1cc(F)c(I)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-11(2,10(16)17)14(3)8-4-6(12)7(13)5-9(8)15(18)19/h4-5H,1-3H3,(H,16,17)
InChIKeyWZORRQHNSPMLSB-UHFFFAOYSA-N
XLogP2.64
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 52.64
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-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66101057

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid (CID 66086178) is 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid is CN(c1cc(F)c(I)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is WZORRQHNSPMLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O4/c1-11(2,10(16)17)14(3)8-4-6(12)7(13)5-9(8)15(18)19/h4-5H,1-3H3,(H,16,17).
What are the key properties of 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 382.13 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 66086178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).