3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid

C10H9FN2O6 — CID 66167285

IUPAC3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9FN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)
InChIKeyYFEHFXOMCMXWIL-UHFFFAOYSA-N
MW272.19 g/mol
LogP-0.09
Rot. Bonds5

About 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid

3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 66167285) has the molecular formula C10H9FN2O6 and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID66167285
Molecular FormulaC10H9FN2O6
Molecular Weight272.19 g/mol
Exact Mass272.04
IUPAC Name3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9FN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)
InChIKeyYFEHFXOMCMXWIL-UHFFFAOYSA-N
XLogP-0.09
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
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

3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833479
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide
CID 111472014
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid (CID 66167285) is 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is YFEHFXOMCMXWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17).
What are the key properties of 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 272.19 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).