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

C11H11FN2O5 — CID 43808760

IUPAC2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C11H11FN2O5/c1-2-9(11(16)17)13-10(15)7-5-6(14(18)19)3-4-8(7)12/h3-5,9H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyINTDPITYZZKLNX-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.33
Rot. Bonds5

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

2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid (PubChem CID 43808760) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
PubChem CID43808760
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C11H11FN2O5/c1-2-9(11(16)17)13-10(15)7-5-6(14(18)19)3-4-8(7)12/h3-5,9H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyINTDPITYZZKLNX-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

(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid (CID 43808760) is 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid is CCC(NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O.
What is the InChIKey of 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The InChIKey is INTDPITYZZKLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5/c1-2-9(11(16)17)13-10(15)7-5-6(14(18)19)3-4-8(7)12/h3-5,9H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
2-[(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 2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 43808760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).