[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid

C14H12BNO6 — CID 21088119

IUPAC[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
SMILESCc1ccccc1OC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BNO6/c1-9-4-2-3-5-13(9)22-14(17)10-6-11(15(18)19)8-12(7-10)16(20)21/h2-8,18-19H,1H3
InChIKeyAUBXSGOKTNKJAJ-UHFFFAOYSA-N
MW301.06 g/mol
LogP0.80
Rot. Bonds4

About [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid

[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid (PubChem CID 21088119) has the molecular formula C14H12BNO6 and a molecular weight of 301.06 g/mol. Its IUPAC name is [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
PubChem CID21088119
Molecular FormulaC14H12BNO6
Molecular Weight301.06 g/mol
Exact Mass301.08
IUPAC Name[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
SMILESCc1ccccc1OC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BNO6/c1-9-4-2-3-5-13(9)22-14(17)10-6-11(15(18)19)8-12(7-10)16(20)21/h2-8,18-19H,1H3
InChIKeyAUBXSGOKTNKJAJ-UHFFFAOYSA-N
XLogP0.80
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088117
[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid
CID 143045547
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate
CID 146162131
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate
CID 21397611

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid?
The IUPAC name of [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid (CID 21088119) is [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid is Cc1ccccc1OC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid?
The InChIKey is AUBXSGOKTNKJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO6/c1-9-4-2-3-5-13(9)22-14(17)10-6-11(15(18)19)8-12(7-10)16(20)21/h2-8,18-19H,1H3.
What are the key properties of [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid?
[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid has a molecular weight of 301.06 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid is sourced from PubChem (CID 21088119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).