[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid

C22H18B2N2O12 — CID 3009586

IUPAC[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
SMILESO=C(OCc1ccccc1COC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H18B2N2O12/c27-21(15-5-17(23(29)30)9-19(7-15)25(33)34)37-11-13-3-1-2-4-14(13)12-38-22(28)16-6-18(24(31)32)10-20(8-16)26(35)36/h1-10,29-32H,11-12H2
InChIKeyYNGFYVBGKRZQPV-UHFFFAOYSA-N
MW524.01 g/mol
LogP-0.42
Rot. Bonds10

About [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid

[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid (PubChem CID 3009586) has the molecular formula C22H18B2N2O12 and a molecular weight of 524.01 g/mol. Its IUPAC name is [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
PubChem CID3009586
Molecular FormulaC22H18B2N2O12
Molecular Weight524.01 g/mol
Exact Mass524.10
IUPAC Name[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
SMILESO=C(OCc1ccccc1COC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H18B2N2O12/c27-21(15-5-17(23(29)30)9-19(7-15)25(33)34)37-11-13-3-1-2-4-14(13)12-38-22(28)16-6-18(24(31)32)10-20(8-16)26(35)36/h1-10,29-32H,11-12H2
InChIKeyYNGFYVBGKRZQPV-UHFFFAOYSA-N
XLogP-0.42
TPSA219.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 5-0.42
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'}

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Related Compounds

[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-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid
CID 143045547
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 55885221
[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate
CID 20533920
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid (CID 3009586) is [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid is O=C(OCc1ccccc1COC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid?
The InChIKey is YNGFYVBGKRZQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18B2N2O12/c27-21(15-5-17(23(29)30)9-19(7-15)25(33)34)37-11-13-3-1-2-4-14(13)12-38-22(28)16-6-18(24(31)32)10-20(8-16)26(35)36/h1-10,29-32H,11-12H2.
What are the key properties of [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid?
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid has a molecular weight of 524.01 g/mol, XLogP of -0.42, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 3009586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).