3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide

C11H14N2O5 — CID 171899653

IUPAC3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(C(O)C(O)CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-6-2-3-7(4-8(6)13(17)18)11(16)9(14)5-10(12)15/h2-4,9,11,14,16H,5H2,1H3,(H2,12,15)
InChIKeyWHSPUYTXGNAMBJ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.17
Rot. Bonds5

About 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide

3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide (PubChem CID 171899653) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
PubChem CID171899653
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(C(O)C(O)CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-6-2-3-7(4-8(6)13(17)18)11(16)9(14)5-10(12)15/h2-4,9,11,14,16H,5H2,1H3,(H2,12,15)
InChIKeyWHSPUYTXGNAMBJ-UHFFFAOYSA-N
XLogP0.17
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.17
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

3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
4-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899858
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
CID 171900328
4-(4-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898897
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
3,4-dihydroxy-4-(2-methyl-3-nitrophenyl)butanamide
CID 171899655
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
CID 82349514
3,4-dihydroxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 171899098

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide (CID 171899653) is 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide is Cc1ccc(C(O)C(O)CC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide?
The InChIKey is WHSPUYTXGNAMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-6-2-3-7(4-8(6)13(17)18)11(16)9(14)5-10(12)15/h2-4,9,11,14,16H,5H2,1H3,(H2,12,15).
What are the key properties of 3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide?
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide has a molecular weight of 254.24 g/mol, XLogP of 0.17, 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-(4-methyl-3-nitrophenyl)butanamide is sourced from PubChem (CID 171899653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).