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

C11H14N2O6 — CID 171899886

IUPAC3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
SMILESCOc1ccc(C(O)C(O)CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-19-9-3-2-6(4-7(9)13(17)18)11(16)8(14)5-10(12)15/h2-4,8,11,14,16H,5H2,1H3,(H2,12,15)
InChIKeyLIHLCUCNIPFBTR-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.13
Rot. Bonds6

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

3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide (PubChem CID 171899886) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
PubChem CID171899886
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
SMILESCOc1ccc(C(O)C(O)CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-19-9-3-2-6(4-7(9)13(17)18)11(16)8(14)5-10(12)15/h2-4,8,11,14,16H,5H2,1H3,(H2,12,15)
InChIKeyLIHLCUCNIPFBTR-UHFFFAOYSA-N
XLogP-0.13
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-3-nitrophenyl)butanamide
CID 171899653
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
3,4-dihydroxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 171899098
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
(4-methoxy-3-nitrophenyl)-naphthalen-1-ylmethanol
CID 91678597

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide (CID 171899886) is 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide is COc1ccc(C(O)C(O)CC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide?
The InChIKey is LIHLCUCNIPFBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-19-9-3-2-6(4-7(9)13(17)18)11(16)8(14)5-10(12)15/h2-4,8,11,14,16H,5H2,1H3,(H2,12,15).
What are the key properties of 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide?
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide has a molecular weight of 270.24 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide is sourced from PubChem (CID 171899886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).