2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid

C10H11NO7 — CID 170824666

IUPAC2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
SMILESO=C(O)C(O)C(O)c1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C10H11NO7/c12-4-6-3-5(1-2-7(6)11(17)18)8(13)9(14)10(15)16/h1-3,8-9,12-14H,4H2,(H,15,16)
InChIKeyOGQJKTFZBVRRQW-UHFFFAOYSA-N
MW257.20 g/mol
LogP-0.43
Rot. Bonds5

About 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid

2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid (PubChem CID 170824666) has the molecular formula C10H11NO7 and a molecular weight of 257.20 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
PubChem CID170824666
Molecular FormulaC10H11NO7
Molecular Weight257.20 g/mol
Exact Mass257.05
IUPAC Name2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
SMILESO=C(O)C(O)C(O)c1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C10H11NO7/c12-4-6-3-5(1-2-7(6)11(17)18)8(13)9(14)10(15)16/h1-3,8-9,12-14H,4H2,(H,15,16)
InChIKeyOGQJKTFZBVRRQW-UHFFFAOYSA-N
XLogP-0.43
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
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

1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824911
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
(2,4,5-trinitrophenyl)methanol
CID 53422846
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
[5-(3-methylbutylsulfanyl)-2-nitrophenyl]methanol
CID 114057972
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid (CID 170824666) is 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid is O=C(O)C(O)C(O)c1ccc([N+](=O)[O-])c(CO)c1.
What is the InChIKey of 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid?
The InChIKey is OGQJKTFZBVRRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7/c12-4-6-3-5(1-2-7(6)11(17)18)8(13)9(14)10(15)16/h1-3,8-9,12-14H,4H2,(H,15,16).
What are the key properties of 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid?
2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid has a molecular weight of 257.20 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid is sourced from PubChem (CID 170824666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).