[3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid

C20H14B2N2O12 — CID 3009583

IUPAC[3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid
SMILESO=C(Oc1ccc(OC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)cc1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14B2N2O12/c25-19(11-5-13(21(27)28)9-15(7-11)23(31)32)35-17-1-2-18(4-3-17)36-20(26)12-6-14(22(29)30)10-16(8-12)24(33)34/h1-10,27-30H
InChIKeyVHPAREHFOBKUCA-UHFFFAOYSA-N
MW495.96 g/mol
LogP-0.70
Rot. Bonds8

About [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid

[3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid (PubChem CID 3009583) has the molecular formula C20H14B2N2O12 and a molecular weight of 495.96 g/mol. Its IUPAC name is [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid
PubChem CID3009583
Molecular FormulaC20H14B2N2O12
Molecular Weight495.96 g/mol
Exact Mass496.07
IUPAC Name[3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid
SMILESO=C(Oc1ccc(OC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)cc1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14B2N2O12/c25-19(11-5-13(21(27)28)9-15(7-11)23(31)32)35-17-1-2-18(4-3-17)36-20(26)12-6-14(22(29)30)10-16(8-12)24(33)34/h1-10,27-30H
InChIKeyVHPAREHFOBKUCA-UHFFFAOYSA-N
XLogP-0.70
TPSA219.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid (CID 3009583) is [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid is O=C(Oc1ccc(OC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)cc1)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid?
The InChIKey is VHPAREHFOBKUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14B2N2O12/c25-19(11-5-13(21(27)28)9-15(7-11)23(31)32)35-17-1-2-18(4-3-17)36-20(26)12-6-14(22(29)30)10-16(8-12)24(33)34/h1-10,27-30H.
What are the key properties of [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid?
[3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid has a molecular weight of 495.96 g/mol, XLogP of -0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-borono-5-nitrobenzoyl)oxyphenoxy]carbonyl-5-nitrophenyl]boronic acid is sourced from PubChem (CID 3009583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).