(2S)-2-bromo-2-(2-nitrophenyl)acetic acid

C8H6BrNO4 — CID 97170538

IUPAC(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
SMILESO=C(O)[C@@H](Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO4/c9-7(8(11)12)5-3-1-2-4-6(5)10(13)14/h1-4,7H,(H,11,12)/t7-/m0/s1
InChIKeyHTAHGSNJOFGAEM-ZETCQYMHSA-N
MW260.04 g/mol
LogP2.12
Rot. Bonds3

About (2S)-2-bromo-2-(2-nitrophenyl)acetic acid

(2S)-2-bromo-2-(2-nitrophenyl)acetic acid (PubChem CID 97170538) has the molecular formula C8H6BrNO4 and a molecular weight of 260.04 g/mol. Its IUPAC name is (2S)-2-bromo-2-(2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
PubChem CID97170538
Molecular FormulaC8H6BrNO4
Molecular Weight260.04 g/mol
Exact Mass258.95
IUPAC Name(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
SMILESO=C(O)[C@@H](Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO4/c9-7(8(11)12)5-3-1-2-4-6(5)10(13)14/h1-4,7H,(H,11,12)/t7-/m0/s1
InChIKeyHTAHGSNJOFGAEM-ZETCQYMHSA-N
XLogP2.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.04
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2-(2-nitrophenyl)propanedioic acid
CID 18413218
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
CID 138680871
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719
2-(2-nitrophenyl)-2-(sulfonylamino)acetic acid
CID 174864899
2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 135740981
2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 65060790

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-(2-nitrophenyl)acetic acid?
The IUPAC name of (2S)-2-bromo-2-(2-nitrophenyl)acetic acid (CID 97170538) is (2S)-2-bromo-2-(2-nitrophenyl)acetic acid.
What is the SMILES notation for (2S)-2-bromo-2-(2-nitrophenyl)acetic acid?
The canonical SMILES for (2S)-2-bromo-2-(2-nitrophenyl)acetic acid is O=C(O)[C@@H](Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-bromo-2-(2-nitrophenyl)acetic acid?
The InChIKey is HTAHGSNJOFGAEM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6BrNO4/c9-7(8(11)12)5-3-1-2-4-6(5)10(13)14/h1-4,7H,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-bromo-2-(2-nitrophenyl)acetic acid?
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid has a molecular weight of 260.04 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(2-nitrophenyl)acetic acid is sourced from PubChem (CID 97170538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).