ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate

C12H15NO7 — CID 171897881

IUPACethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H15NO7/c1-2-20-11(16)6-10(15)12(17)7-3-4-8(13(18)19)9(14)5-7/h3-5,10,12,14-15,17H,2,6H2,1H3
InChIKeyGGRAMRROLQVPKW-UHFFFAOYSA-N
MW285.25 g/mol
LogP0.65
Rot. Bonds6

About ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate

ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate (PubChem CID 171897881) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
PubChem CID171897881
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Nameethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H15NO7/c1-2-20-11(16)6-10(15)12(17)7-3-4-8(13(18)19)9(14)5-7/h3-5,10,12,14-15,17H,2,6H2,1H3
InChIKeyGGRAMRROLQVPKW-UHFFFAOYSA-N
XLogP0.65
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate (CID 171897881) is ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate is CCOC(=O)CC(O)C(O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate?
The InChIKey is GGRAMRROLQVPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7/c1-2-20-11(16)6-10(15)12(17)7-3-4-8(13(18)19)9(14)5-7/h3-5,10,12,14-15,17H,2,6H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate?
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate has a molecular weight of 285.25 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate is sourced from PubChem (CID 171897881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).