[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid

C20H14B2N2O12 — CID 11294895

IUPAC[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
SMILESO=C(Oc1cc(B(O)O)cc([N+](=O)[O-])c1)c1ccc(C(=O)Oc2cc(B(O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14B2N2O12/c25-19(35-17-7-13(21(27)28)5-15(9-17)23(31)32)11-1-2-12(4-3-11)20(26)36-18-8-14(22(29)30)6-16(10-18)24(33)34/h1-10,27-30H
InChIKeyUTYSAPJGQDHOTN-UHFFFAOYSA-N
MW495.96 g/mol
LogP-0.70
Rot. Bonds8

About [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid

[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid (PubChem CID 11294895) has the molecular formula C20H14B2N2O12 and a molecular weight of 495.96 g/mol. Its IUPAC name is [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
PubChem CID11294895
Molecular FormulaC20H14B2N2O12
Molecular Weight495.96 g/mol
Exact Mass496.07
IUPAC Name[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
SMILESO=C(Oc1cc(B(O)O)cc([N+](=O)[O-])c1)c1ccc(C(=O)Oc2cc(B(O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14B2N2O12/c25-19(35-17-7-13(21(27)28)5-15(9-17)23(31)32)11-1-2-12(4-3-11)20(26)36-18-8-14(22(29)30)6-16(10-18)24(33)34/h1-10,27-30H
InChIKeyUTYSAPJGQDHOTN-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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Related Compounds

[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
CID 11398963
[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638
[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088117
[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088119
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid (CID 11294895) is [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid is O=C(Oc1cc(B(O)O)cc([N+](=O)[O-])c1)c1ccc(C(=O)Oc2cc(B(O)O)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid?
The InChIKey is UTYSAPJGQDHOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14B2N2O12/c25-19(35-17-7-13(21(27)28)5-15(9-17)23(31)32)11-1-2-12(4-3-11)20(26)36-18-8-14(22(29)30)6-16(10-18)24(33)34/h1-10,27-30H.
What are the key properties of [3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid?
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-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-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid is sourced from PubChem (CID 11294895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).