2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid

C11H13FN2O5 — CID 102698556

IUPAC2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
SMILESCOC(C)CNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O5/c1-6(19-2)5-13-9-4-8(12)7(11(15)16)3-10(9)14(17)18/h3-4,6,13H,5H2,1-2H3,(H,15,16)
InChIKeyASCMSPWSIJDJSV-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.88
Rot. Bonds6

About 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid

2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid (PubChem CID 102698556) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
PubChem CID102698556
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
SMILESCOC(C)CNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O5/c1-6(19-2)5-13-9-4-8(12)7(11(15)16)3-10(9)14(17)18/h3-4,6,13H,5H2,1-2H3,(H,15,16)
InChIKeyASCMSPWSIJDJSV-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
CID 106161834
N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline
CID 177354701
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
CID 104699968
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid (CID 102698556) is 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid is COC(C)CNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid?
The InChIKey is ASCMSPWSIJDJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-6(19-2)5-13-9-4-8(12)7(11(15)16)3-10(9)14(17)18/h3-4,6,13H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid?
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid has a molecular weight of 272.23 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 102698556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).