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

C10H10FIN2O4 — CID 66088676

IUPAC2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FIN2O4/c1-5(10(15)16)13(2)8-3-6(11)7(12)4-9(8)14(17)18/h3-5H,1-2H3,(H,15,16)
InChIKeyMQHADUHUZUZUOT-UHFFFAOYSA-N
MW368.10 g/mol
LogP2.25
Rot. Bonds4

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

2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid (PubChem CID 66088676) has the molecular formula C10H10FIN2O4 and a molecular weight of 368.10 g/mol. Its IUPAC name is 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
PubChem CID66088676
Molecular FormulaC10H10FIN2O4
Molecular Weight368.10 g/mol
Exact Mass367.97
IUPAC Name2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FIN2O4/c1-5(10(15)16)13(2)8-3-6(11)7(12)4-9(8)14(17)18/h3-5H,1-2H3,(H,15,16)
InChIKeyMQHADUHUZUZUOT-UHFFFAOYSA-N
XLogP2.25
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
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

3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
CID 62638848
2-(N,4-dimethyl-2-nitroanilino)propanoic acid
CID 62637384
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653213
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
CID 66100693
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
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
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)propanoic acid?
The IUPAC name of 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid (CID 66088676) is 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid is CC(C(=O)O)N(C)c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid?
The InChIKey is MQHADUHUZUZUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FIN2O4/c1-5(10(15)16)13(2)8-3-6(11)7(12)4-9(8)14(17)18/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid?
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid has a molecular weight of 368.10 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-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 66088676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).