2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid

C9H8BrNO6 — CID 171008066

IUPAC2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C(O)C(=O)O
InChIInChI=1S/C9H8BrNO6/c1-17-7-3-6(11(15)16)5(10)2-4(7)8(12)9(13)14/h2-3,8,12H,1H3,(H,13,14)
InChIKeyVLGDSVORKMCDHG-UHFFFAOYSA-N
MW306.07 g/mol
LogP1.48
Rot. Bonds4

About 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid

2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 171008066) has the molecular formula C9H8BrNO6 and a molecular weight of 306.07 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
PubChem CID171008066
Molecular FormulaC9H8BrNO6
Molecular Weight306.07 g/mol
Exact Mass304.95
IUPAC Name2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C(O)C(=O)O
InChIInChI=1S/C9H8BrNO6/c1-17-7-3-6(11(15)16)5(10)2-4(7)8(12)9(13)14/h2-3,8,12H,1H3,(H,13,14)
InChIKeyVLGDSVORKMCDHG-UHFFFAOYSA-N
XLogP1.48
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.07
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119015806
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid
CID 66512712
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid (CID 171008066) is 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid is COc1cc([N+](=O)[O-])c(Br)cc1C(O)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is VLGDSVORKMCDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO6/c1-17-7-3-6(11(15)16)5(10)2-4(7)8(12)9(13)14/h2-3,8,12H,1H3,(H,13,14).
What are the key properties of 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 306.07 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171008066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).