(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid

C8H5F2NO5 — CID 125129452

IUPAC(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1cc([N+](=O)[O-])cc(F)c1F
InChIInChI=1S/C8H5F2NO5/c9-5-2-3(11(15)16)1-4(6(5)10)7(12)8(13)14/h1-2,7,12H,(H,13,14)/t7-/m0/s1
InChIKeyLDQVMMJHCGQDNP-ZETCQYMHSA-N
MW233.13 g/mol
LogP0.99
Rot. Bonds3

About (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid

(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 125129452) has the molecular formula C8H5F2NO5 and a molecular weight of 233.13 g/mol. Its IUPAC name is (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
PubChem CID125129452
Molecular FormulaC8H5F2NO5
Molecular Weight233.13 g/mol
Exact Mass233.01
IUPAC Name(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1cc([N+](=O)[O-])cc(F)c1F
InChIInChI=1S/C8H5F2NO5/c9-5-2-3(11(15)16)1-4(6(5)10)7(12)8(13)14/h1-2,7,12H,(H,13,14)/t7-/m0/s1
InChIKeyLDQVMMJHCGQDNP-ZETCQYMHSA-N
XLogP0.99
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 50.99
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

(2R)-2-hydroxy-2-(2,3,5-trifluorophenyl)acetic acid
CID 70080177
2-(2,5-difluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 119021216
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid
CID 117317411
2-(2-fluoro-5-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 131566605
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 171027356
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
(2,3-difluoro-5-nitrophenyl)phosphane
CID 142842521
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid (CID 125129452) is (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid is O=C(O)[C@@H](O)c1cc([N+](=O)[O-])cc(F)c1F.
What is the InChIKey of (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is LDQVMMJHCGQDNP-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H5F2NO5/c9-5-2-3(11(15)16)1-4(6(5)10)7(12)8(13)14/h1-2,7,12H,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid?
(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 233.13 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 125129452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).