(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid

C10H10BNO9 — CID 99738355

IUPAC(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid
SMILESO=C(O)[C@H](O)[C@@H](OB(O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10BNO9/c13-7(9(14)15)8(10(16)17)21-11(18)5-2-1-3-6(4-5)12(19)20/h1-4,7-8,13,18H,(H,14,15)(H,16,17)/t7-,8-/m1/s1
InChIKeyQCZWQDIYECJPDB-HTQZYQBOSA-N
MW299.00 g/mol
LogP-1.80
Rot. Bonds7

About (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid

(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid (PubChem CID 99738355) has the molecular formula C10H10BNO9 and a molecular weight of 299.00 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid
PubChem CID99738355
Molecular FormulaC10H10BNO9
Molecular Weight299.00 g/mol
Exact Mass299.04
IUPAC Name(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid
SMILESO=C(O)[C@H](O)[C@@H](OB(O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10BNO9/c13-7(9(14)15)8(10(16)17)21-11(18)5-2-1-3-6(4-5)12(19)20/h1-4,7-8,13,18H,(H,14,15)(H,16,17)/t7-,8-/m1/s1
InChIKeyQCZWQDIYECJPDB-HTQZYQBOSA-N
XLogP-1.80
TPSA167.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.00
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

fluorooxy-(3-nitrophenyl)borinic acid
CID 141351459
chlorooxy-(3-nitrophenyl)borinic acid
CID 174761416
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
CID 41302237
5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid
CID 67675953
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
CID 88641735

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid?
The IUPAC name of (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid (CID 99738355) is (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid?
The canonical SMILES for (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid is O=C(O)[C@H](O)[C@@H](OB(O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid?
The InChIKey is QCZWQDIYECJPDB-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H10BNO9/c13-7(9(14)15)8(10(16)17)21-11(18)5-2-1-3-6(4-5)12(19)20/h1-4,7-8,13,18H,(H,14,15)(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid?
(2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid has a molecular weight of 299.00 g/mol, XLogP of -1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-[hydroxy-(3-nitrophenyl)boranyl]oxybutanedioic acid is sourced from PubChem (CID 99738355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).