(3-methoxycarbonyl-5-nitrophenyl)boronic acid

C8H8BNO6 — CID 2773492

IUPAC(3-methoxycarbonyl-5-nitrophenyl)boronic acid
SMILESCOC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3
InChIKeyCDGIRLKQNJXHBJ-UHFFFAOYSA-N
MW224.97 g/mol
LogP-0.94
Rot. Bonds3

About (3-methoxycarbonyl-5-nitrophenyl)boronic acid

(3-methoxycarbonyl-5-nitrophenyl)boronic acid (PubChem CID 2773492) has the molecular formula C8H8BNO6 and a molecular weight of 224.97 g/mol. Its IUPAC name is (3-methoxycarbonyl-5-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(3-methoxycarbonyl-5-nitrophenyl)boronic acid
PubChem CID2773492
Molecular FormulaC8H8BNO6
Molecular Weight224.97 g/mol
Exact Mass225.04
IUPAC Name(3-methoxycarbonyl-5-nitrophenyl)boronic acid
SMILESCOC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3
InChIKeyCDGIRLKQNJXHBJ-UHFFFAOYSA-N
XLogP-0.94
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.97
LogP ≤ 5-0.94
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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Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonyl-5-nitrophenyl)boronic acid?
The IUPAC name of (3-methoxycarbonyl-5-nitrophenyl)boronic acid (CID 2773492) is (3-methoxycarbonyl-5-nitrophenyl)boronic acid.
What is the SMILES notation for (3-methoxycarbonyl-5-nitrophenyl)boronic acid?
The canonical SMILES for (3-methoxycarbonyl-5-nitrophenyl)boronic acid is COC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-methoxycarbonyl-5-nitrophenyl)boronic acid?
The InChIKey is CDGIRLKQNJXHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3.
What are the key properties of (3-methoxycarbonyl-5-nitrophenyl)boronic acid?
(3-methoxycarbonyl-5-nitrophenyl)boronic acid has a molecular weight of 224.97 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonyl-5-nitrophenyl)boronic acid is sourced from PubChem (CID 2773492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).