4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid

C11H14FN3O4 — CID 113394182

IUPAC4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
SMILESCN(C)CCNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O4/c1-14(2)4-3-13-9-6-8(12)7(11(16)17)5-10(9)15(18)19/h5-6,13H,3-4H2,1-2H3,(H,16,17)
InChIKeyVWKWIMKIGWMFMT-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.41
Rot. Bonds6

About 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid

4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid (PubChem CID 113394182) has the molecular formula C11H14FN3O4 and a molecular weight of 271.25 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
PubChem CID113394182
Molecular FormulaC11H14FN3O4
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
SMILESCN(C)CCNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O4/c1-14(2)4-3-13-9-6-8(12)7(11(16)17)5-10(9)15(18)19/h5-6,13H,3-4H2,1-2H3,(H,16,17)
InChIKeyVWKWIMKIGWMFMT-UHFFFAOYSA-N
XLogP1.41
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.41
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

N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
CID 106400871
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-(ethylamino)-5-nitrophthalic acid
CID 4244645

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid (CID 113394182) is 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid is CN(C)CCNc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid?
The InChIKey is VWKWIMKIGWMFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4/c1-14(2)4-3-13-9-6-8(12)7(11(16)17)5-10(9)15(18)19/h5-6,13H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid?
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid has a molecular weight of 271.25 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid is sourced from PubChem (CID 113394182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).