2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid

C10H11NO6 — CID 3030918

IUPAC2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
SMILESCc1cccc(OCC(O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-6-3-2-4-8(9(6)11(15)16)17-5-7(12)10(13)14/h2-4,7,12H,5H2,1H3,(H,13,14)
InChIKeyADMOHPOOUCSOIM-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.73
Rot. Bonds5

About 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid

2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid (PubChem CID 3030918) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
PubChem CID3030918
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
SMILESCc1cccc(OCC(O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-6-3-2-4-8(9(6)11(15)16)17-5-7(12)10(13)14/h2-4,7,12H,5H2,1H3,(H,13,14)
InChIKeyADMOHPOOUCSOIM-UHFFFAOYSA-N
XLogP0.73
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.73
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'}

Analyze 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77005597
2-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77076354
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid?
The IUPAC name of 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid (CID 3030918) is 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid is Cc1cccc(OCC(O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid?
The InChIKey is ADMOHPOOUCSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-6-3-2-4-8(9(6)11(15)16)17-5-7(12)10(13)14/h2-4,7,12H,5H2,1H3,(H,13,14).
What are the key properties of 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid?
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid has a molecular weight of 241.20 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid is sourced from PubChem (CID 3030918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).