2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid

C10H8BNO8 — CID 71114708

IUPAC2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid
SMILESO=C(O)C1OB(c2cccc([N+](=O)[O-])c2)OC1C(=O)O
InChIInChI=1S/C10H8BNO8/c13-9(14)7-8(10(15)16)20-11(19-7)5-2-1-3-6(4-5)12(17)18/h1-4,7-8H,(H,13,14)(H,15,16)
InChIKeyDKYPDMHYDHHGRL-UHFFFAOYSA-N
MW280.99 g/mol
LogP-0.76
Rot. Bonds4

About 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid

2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid (PubChem CID 71114708) has the molecular formula C10H8BNO8 and a molecular weight of 280.99 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid
PubChem CID71114708
Molecular FormulaC10H8BNO8
Molecular Weight280.99 g/mol
Exact Mass281.03
IUPAC Name2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid
SMILESO=C(O)C1OB(c2cccc([N+](=O)[O-])c2)OC1C(=O)O
InChIInChI=1S/C10H8BNO8/c13-9(14)7-8(10(15)16)20-11(19-7)5-2-1-3-6(4-5)12(17)18/h1-4,7-8H,(H,13,14)(H,15,16)
InChIKeyDKYPDMHYDHHGRL-UHFFFAOYSA-N
XLogP-0.76
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.99
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
formic acid;1-nitro-3-phenylbenzene
CID 158057338
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57122266
carbonic acid;methane;nitrobenzene
CID 173344007
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid (CID 71114708) is 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid is O=C(O)C1OB(c2cccc([N+](=O)[O-])c2)OC1C(=O)O.
What is the InChIKey of 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
The InChIKey is DKYPDMHYDHHGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BNO8/c13-9(14)7-8(10(15)16)20-11(19-7)5-2-1-3-6(4-5)12(17)18/h1-4,7-8H,(H,13,14)(H,15,16).
What are the key properties of 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid?
2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid has a molecular weight of 280.99 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid is sourced from PubChem (CID 71114708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).