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

C9H8BrNO5 — CID 119015806

IUPAC2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
SMILESCc1cc(Br)c(C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO5/c1-4-2-6(10)5(8(12)9(13)14)3-7(4)11(15)16/h2-3,8,12H,1H3,(H,13,14)
InChIKeyZHMVVEBOYYNGQQ-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.78
Rot. Bonds3

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

2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 119015806) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
PubChem CID119015806
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Name2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
SMILESCc1cc(Br)c(C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO5/c1-4-2-6(10)5(8(12)9(13)14)3-7(4)11(15)16/h2-3,8,12H,1H3,(H,13,14)
InChIKeyZHMVVEBOYYNGQQ-UHFFFAOYSA-N
XLogP1.78
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.78
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-dimethyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119002363
2-(2,5-dibromo-4-methylphenyl)-2-hydroxyacetic acid
CID 171003131
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171008066
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
2-(2-fluoro-5-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 131566605
2-hydroxy-2-(2,4,5-tribromophenyl)acetic acid
CID 119006562
2-(4-bromo-3-methyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 131370884
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid (CID 119015806) is 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid is Cc1cc(Br)c(C(O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is ZHMVVEBOYYNGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-4-2-6(10)5(8(12)9(13)14)3-7(4)11(15)16/h2-3,8,12H,1H3,(H,13,14).
What are the key properties of 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 290.07 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 119015806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).