(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid

C8H6ClNO5 — CID 131292262

IUPAC(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H6ClNO5/c9-6-2-1-4(10(14)15)3-5(6)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1
InChIKeyQXWOROHJHDZOPA-ZETCQYMHSA-N
MW231.59 g/mol
LogP1.37
Rot. Bonds3

About (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid

(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 131292262) has the molecular formula C8H6ClNO5 and a molecular weight of 231.59 g/mol. Its IUPAC name is (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
PubChem CID131292262
Molecular FormulaC8H6ClNO5
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Name(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H6ClNO5/c9-6-2-1-4(10(14)15)3-5(6)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1
InChIKeyQXWOROHJHDZOPA-ZETCQYMHSA-N
XLogP1.37
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.37
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

2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
CID 161054765
CID 161054765
(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 125129452
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid (CID 131292262) is (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid is O=C(O)[C@@H](O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is QXWOROHJHDZOPA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6ClNO5/c9-6-2-1-4(10(14)15)3-5(6)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid?
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 231.59 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 131292262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).