[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid

C20H10B2Cl4N2O12 — CID 11319638

IUPAC[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
SMILESO=C(Oc1c(Cl)c(Cl)c(OC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)c(Cl)c1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H10B2Cl4N2O12/c23-13-15(25)18(40-20(30)8-2-10(22(33)34)6-12(4-8)28(37)38)16(26)14(24)17(13)39-19(29)7-1-9(21(31)32)5-11(3-7)27(35)36/h1-6,31-34H
InChIKeyINPLMBUIYOEORX-UHFFFAOYSA-N
MW633.74 g/mol
LogP1.91
Rot. Bonds8

About [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid

[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid (PubChem CID 11319638) has the molecular formula C20H10B2Cl4N2O12 and a molecular weight of 633.74 g/mol. Its IUPAC name is [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
PubChem CID11319638
Molecular FormulaC20H10B2Cl4N2O12
Molecular Weight633.74 g/mol
Exact Mass631.92
IUPAC Name[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
SMILESO=C(Oc1c(Cl)c(Cl)c(OC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)c(Cl)c1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H10B2Cl4N2O12/c23-13-15(25)18(40-20(30)8-2-10(22(33)34)6-12(4-8)28(37)38)16(26)14(24)17(13)39-19(29)7-1-9(21(31)32)5-11(3-7)27(35)36/h1-6,31-34H
InChIKeyINPLMBUIYOEORX-UHFFFAOYSA-N
XLogP1.91
TPSA219.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088117
[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088119
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
CID 140787923
[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid
CID 143045547
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
CID 90220164
chloro 3-methoxy-5-nitrobenzoate
CID 140756231
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid (CID 11319638) is [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid is O=C(Oc1c(Cl)c(Cl)c(OC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)c(Cl)c1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid?
The InChIKey is INPLMBUIYOEORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10B2Cl4N2O12/c23-13-15(25)18(40-20(30)8-2-10(22(33)34)6-12(4-8)28(37)38)16(26)14(24)17(13)39-19(29)7-1-9(21(31)32)5-11(3-7)27(35)36/h1-6,31-34H.
What are the key properties of [3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid?
[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid has a molecular weight of 633.74 g/mol, XLogP of 1.91, 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)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid is sourced from PubChem (CID 11319638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).