methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate

C10H11NO7 — CID 171864555

IUPACmethyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO7/c1-18-10(15)9(14)8(13)6-3-2-5(12)4-7(6)11(16)17/h2-4,8-9,12-14H,1H3
InChIKeyAVLWSYGIBWPVOO-UHFFFAOYSA-N
MW257.20 g/mol
LogP-0.13
Rot. Bonds4

About methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate

methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate (PubChem CID 171864555) has the molecular formula C10H11NO7 and a molecular weight of 257.20 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
PubChem CID171864555
Molecular FormulaC10H11NO7
Molecular Weight257.20 g/mol
Exact Mass257.05
IUPAC Namemethyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO7/c1-18-10(15)9(14)8(13)6-3-2-5(12)4-7(6)11(16)17/h2-4,8-9,12-14H,1H3
InChIKeyAVLWSYGIBWPVOO-UHFFFAOYSA-N
XLogP-0.13
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-0.13
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

methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl 3-(2-chloro-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863662
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate (CID 171864555) is methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate is COC(=O)C(O)C(O)c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate?
The InChIKey is AVLWSYGIBWPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7/c1-18-10(15)9(14)8(13)6-3-2-5(12)4-7(6)11(16)17/h2-4,8-9,12-14H,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate?
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate has a molecular weight of 257.20 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 171864555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).