3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid

C11H13NO6 — CID 171878151

IUPAC3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
SMILESCc1cccc([N+](=O)[O-])c1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H13NO6/c1-6-3-2-4-7(12(17)18)10(6)11(16)8(13)5-9(14)15/h2-4,8,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyFFLDRVDVOXDXSK-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.77
Rot. Bonds5

About 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid

3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid (PubChem CID 171878151) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
PubChem CID171878151
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
SMILESCc1cccc([N+](=O)[O-])c1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H13NO6/c1-6-3-2-4-7(12(17)18)10(6)11(16)8(13)5-9(14)15/h2-4,8,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyFFLDRVDVOXDXSK-UHFFFAOYSA-N
XLogP0.77
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
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

ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
CID 170826497
2-(2-methyl-6-nitrophenyl)pentan-3-one
CID 115554102
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
3,4-dihydroxy-4-(2-methyl-3-nitrophenyl)butanamide
CID 171899655
4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
CID 171900328
4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877208
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
CID 171875006
4-(2-methyl-6-nitrophenyl)hex-5-en-3-one
CID 70083611
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
CID 115554163
3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
CID 171901680
1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820591

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid (CID 171878151) is 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid is Cc1cccc([N+](=O)[O-])c1C(O)C(O)CC(=O)O.
What is the InChIKey of 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid?
The InChIKey is FFLDRVDVOXDXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-6-3-2-4-7(12(17)18)10(6)11(16)8(13)5-9(14)15/h2-4,8,11,13,16H,5H2,1H3,(H,14,15).
What are the key properties of 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid?
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid has a molecular weight of 255.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid is sourced from PubChem (CID 171878151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).