[3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid

C14H13B2NO8 — CID 3009584

IUPAC[3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid
SMILESO=C(OCc1cccc(B(O)O)c1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13B2NO8/c18-14(25-8-9-2-1-3-11(4-9)15(19)20)10-5-12(16(21)22)7-13(6-10)17(23)24/h1-7,19-22H,8H2
InChIKeyMVAKMWCFLBGPRM-UHFFFAOYSA-N
MW344.88 g/mol
LogP-1.69
Rot. Bonds6

About [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid

[3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid (PubChem CID 3009584) has the molecular formula C14H13B2NO8 and a molecular weight of 344.88 g/mol. Its IUPAC name is [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid
PubChem CID3009584
Molecular FormulaC14H13B2NO8
Molecular Weight344.88 g/mol
Exact Mass345.08
IUPAC Name[3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid
SMILESO=C(OCc1cccc(B(O)O)c1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13B2NO8/c18-14(25-8-9-2-1-3-11(4-9)15(19)20)10-5-12(16(21)22)7-13(6-10)17(23)24/h1-7,19-22H,8H2
InChIKeyMVAKMWCFLBGPRM-UHFFFAOYSA-N
XLogP-1.69
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid?
The IUPAC name of [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid (CID 3009584) is [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid?
The canonical SMILES for [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid is O=C(OCc1cccc(B(O)O)c1)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid?
The InChIKey is MVAKMWCFLBGPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13B2NO8/c18-14(25-8-9-2-1-3-11(4-9)15(19)20)10-5-12(16(21)22)7-13(6-10)17(23)24/h1-7,19-22H,8H2.
What are the key properties of [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid?
[3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid has a molecular weight of 344.88 g/mol, XLogP of -1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 3009584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).