4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid

C11H11NO7 — CID 171878383

IUPAC4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1cc(C(O)C(O)CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO7/c13-5-7-3-6(1-2-8(7)12(18)19)11(17)9(14)4-10(15)16/h1-3,5,9,11,14,17H,4H2,(H,15,16)
InChIKeyFEIHEWWWKHCNBA-UHFFFAOYSA-N
MW269.21 g/mol
LogP0.28
Rot. Bonds6

About 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid

4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878383) has the molecular formula C11H11NO7 and a molecular weight of 269.21 g/mol. Its IUPAC name is 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878383
Molecular FormulaC11H11NO7
Molecular Weight269.21 g/mol
Exact Mass269.05
IUPAC Name4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
SMILESO=Cc1cc(C(O)C(O)CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO7/c13-5-7-3-6(1-2-8(7)12(18)19)11(17)9(14)4-10(15)16/h1-3,5,9,11,14,17H,4H2,(H,15,16)
InChIKeyFEIHEWWWKHCNBA-UHFFFAOYSA-N
XLogP0.28
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid (CID 171878383) is 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid is O=Cc1cc(C(O)C(O)CC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is FEIHEWWWKHCNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7/c13-5-7-3-6(1-2-8(7)12(18)19)11(17)9(14)4-10(15)16/h1-3,5,9,11,14,17H,4H2,(H,15,16).
What are the key properties of 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid?
4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 269.21 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).