3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid

C11H13NO5 — CID 91648737

IUPAC3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
SMILESCc1ccc(C(O)C(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-6-3-4-8(5-9(6)12(16)17)10(13)7(2)11(14)15/h3-5,7,10,13H,1-2H3,(H,14,15)
InChIKeyUORJSGANYOWVEB-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.66
Rot. Bonds4

About 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid

3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid (PubChem CID 91648737) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
PubChem CID91648737
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
SMILESCc1ccc(C(O)C(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-6-3-4-8(5-9(6)12(16)17)10(13)7(2)11(14)15/h3-5,7,10,13H,1-2H3,(H,14,15)
InChIKeyUORJSGANYOWVEB-UHFFFAOYSA-N
XLogP1.66
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.66
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'}

Analyze 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)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

(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
CID 106344594
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
CID 82349514
3-amino-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenylpropanamide
CID 119819665
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
CID 65055608
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid (CID 91648737) is 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid is Cc1ccc(C(O)C(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid?
The InChIKey is UORJSGANYOWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6-3-4-8(5-9(6)12(16)17)10(13)7(2)11(14)15/h3-5,7,10,13H,1-2H3,(H,14,15).
What are the key properties of 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid?
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 91648737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).