(4-ethoxycarbonyl-2-nitrophenyl)boronic acid

C9H10BNO6 — CID 2773403

IUPAC(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
SMILESCCOC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3
InChIKeyGCDAYMSNTGTFDC-UHFFFAOYSA-N
MW238.99 g/mol
LogP-0.55
Rot. Bonds4

About (4-ethoxycarbonyl-2-nitrophenyl)boronic acid

(4-ethoxycarbonyl-2-nitrophenyl)boronic acid (PubChem CID 2773403) has the molecular formula C9H10BNO6 and a molecular weight of 238.99 g/mol. Its IUPAC name is (4-ethoxycarbonyl-2-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
PubChem CID2773403
Molecular FormulaC9H10BNO6
Molecular Weight238.99 g/mol
Exact Mass239.06
IUPAC Name(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
SMILESCCOC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3
InChIKeyGCDAYMSNTGTFDC-UHFFFAOYSA-N
XLogP-0.55
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.99
LogP ≤ 5-0.55
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

ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
(4-carbamoyl-2-nitrophenyl)boronic acid
CID 131396967
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-2-nitrophenyl)boronic acid?
The IUPAC name of (4-ethoxycarbonyl-2-nitrophenyl)boronic acid (CID 2773403) is (4-ethoxycarbonyl-2-nitrophenyl)boronic acid.
What is the SMILES notation for (4-ethoxycarbonyl-2-nitrophenyl)boronic acid?
The canonical SMILES for (4-ethoxycarbonyl-2-nitrophenyl)boronic acid is CCOC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-ethoxycarbonyl-2-nitrophenyl)boronic acid?
The InChIKey is GCDAYMSNTGTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3.
What are the key properties of (4-ethoxycarbonyl-2-nitrophenyl)boronic acid?
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid has a molecular weight of 238.99 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-2-nitrophenyl)boronic acid is sourced from PubChem (CID 2773403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).