5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid

C13H15FN2O5 — CID 82845763

IUPAC5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O5/c1-8(3-2-4-12(17)18)15-13(19)10-7-9(16(20)21)5-6-11(10)14/h5-8H,2-4H2,1H3,(H,15,19)(H,17,18)
InChIKeyOSPQBPDLMGZBGI-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.11
Rot. Bonds7

About 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid

5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid (PubChem CID 82845763) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
PubChem CID82845763
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O5/c1-8(3-2-4-12(17)18)15-13(19)10-7-9(16(20)21)5-6-11(10)14/h5-8H,2-4H2,1H3,(H,15,19)(H,17,18)
InChIKeyOSPQBPDLMGZBGI-UHFFFAOYSA-N
XLogP2.11
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316520
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
5-[(2-fluorobenzoyl)amino]hexanoic acid
CID 82855274
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid (CID 82845763) is 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is OSPQBPDLMGZBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-8(3-2-4-12(17)18)15-13(19)10-7-9(16(20)21)5-6-11(10)14/h5-8H,2-4H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid?
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 82845763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).