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

C10H9FN2O6 — CID 66167058

IUPAC3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H9FN2O6/c11-6-3-5(1-2-7(6)13(18)19)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)
InChIKeyANQWHJPYJIMGGC-UHFFFAOYSA-N
MW272.19 g/mol
LogP-0.09
Rot. Bonds5

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

3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 66167058) has the molecular formula C10H9FN2O6 and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID66167058
Molecular FormulaC10H9FN2O6
Molecular Weight272.19 g/mol
Exact Mass272.04
IUPAC Name3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H9FN2O6/c11-6-3-5(1-2-7(6)13(18)19)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)
InChIKeyANQWHJPYJIMGGC-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-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
CID 113304064
3-fluoro-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359617
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid (CID 66167058) is 3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is ANQWHJPYJIMGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O6/c11-6-3-5(1-2-7(6)13(18)19)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-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
3-[(3-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-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).