5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid

C13H17FN2O5 — CID 79378217

IUPAC5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
SMILESCCN(CC(C)(C)O)c1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5/c1-4-15(7-13(2,3)19)11-5-8(12(17)18)10(16(20)21)6-9(11)14/h5-6,19H,4,7H2,1-3H3,(H,17,18)
InChIKeyGUKCOHRVBQZQJO-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.03
Rot. Bonds6

About 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid

5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid (PubChem CID 79378217) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
PubChem CID79378217
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
SMILESCCN(CC(C)(C)O)c1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5/c1-4-15(7-13(2,3)19)11-5-8(12(17)18)10(16(20)21)6-9(11)14/h5-6,19H,4,7H2,1-3H3,(H,17,18)
InChIKeyGUKCOHRVBQZQJO-UHFFFAOYSA-N
XLogP2.03
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.03
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-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 115986021
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
4-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoic acid
CID 79385876
1-[4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorophenyl]ethanone
CID 79387843
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid (CID 79378217) is 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid is CCN(CC(C)(C)O)c1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid?
The InChIKey is GUKCOHRVBQZQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-4-15(7-13(2,3)19)11-5-8(12(17)18)10(16(20)21)6-9(11)14/h5-6,19H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid?
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid has a molecular weight of 300.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 79378217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).