3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid

C11H11FN2O5 — CID 43808757

IUPAC3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H11FN2O5/c1-6(4-10(15)16)13-11(17)8-5-7(14(18)19)2-3-9(8)12/h2-3,5-6H,4H2,1H3,(H,13,17)(H,15,16)
InChIKeyKHJADOVVZQCSPU-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.33
Rot. Bonds5

About 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid

3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid (PubChem CID 43808757) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
PubChem CID43808757
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H11FN2O5/c1-6(4-10(15)16)13-11(17)8-5-7(14(18)19)2-3-9(8)12/h2-3,5-6H,4H2,1H3,(H,13,17)(H,15,16)
InChIKeyKHJADOVVZQCSPU-UHFFFAOYSA-N
XLogP1.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.33
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

5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
CID 61197131
2-fluoro-4-nitro-N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 71919941
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid (CID 43808757) is 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The InChIKey is KHJADOVVZQCSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5/c1-6(4-10(15)16)13-11(17)8-5-7(14(18)19)2-3-9(8)12/h2-3,5-6H,4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid has a molecular weight of 270.22 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 43808757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).