4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide

C12H16N2O5 — CID 171900328

IUPAC4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
SMILESCc1cc(C)c(C(O)C(O)CC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-6-3-7(2)11(8(4-6)14(18)19)12(17)9(15)5-10(13)16/h3-4,9,12,15,17H,5H2,1-2H3,(H2,13,16)
InChIKeyFLGSUSRXIVYWEH-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.48
Rot. Bonds5

About 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide

4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide (PubChem CID 171900328) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
PubChem CID171900328
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
SMILESCc1cc(C)c(C(O)C(O)CC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-6-3-7(2)11(8(4-6)14(18)19)12(17)9(15)5-10(13)16/h3-4,9,12,15,17H,5H2,1-2H3,(H2,13,16)
InChIKeyFLGSUSRXIVYWEH-UHFFFAOYSA-N
XLogP0.48
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.48
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

1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171875246
1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171859087
4-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899858
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
4-(5-fluoro-2-methyl-3-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899844
3,4-dihydroxy-4-(2-methyl-3-nitrophenyl)butanamide
CID 171899655
4-(2-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899222
4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide?
The IUPAC name of 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide (CID 171900328) is 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide?
The canonical SMILES for 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide is Cc1cc(C)c(C(O)C(O)CC(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide?
The InChIKey is FLGSUSRXIVYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-6-3-7(2)11(8(4-6)14(18)19)12(17)9(15)5-10(13)16/h3-4,9,12,15,17H,5H2,1-2H3,(H2,13,16).
What are the key properties of 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide?
4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide has a molecular weight of 268.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide is sourced from PubChem (CID 171900328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).