1-hydroxy-6-nitro-3H-2,1-benzoxaborole

C7H6BNO4 — CID 3813634

IUPAC1-hydroxy-6-nitro-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2
InChIKeyGFFKBQCIGADRSN-UHFFFAOYSA-N
MW178.94 g/mol
LogP-0.19
Rot. Bonds1

About 1-hydroxy-6-nitro-3H-2,1-benzoxaborole

1-hydroxy-6-nitro-3H-2,1-benzoxaborole (PubChem CID 3813634) has the molecular formula C7H6BNO4 and a molecular weight of 178.94 g/mol. Its IUPAC name is 1-hydroxy-6-nitro-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-nitro-3H-2,1-benzoxaborole
PubChem CID3813634
Molecular FormulaC7H6BNO4
Molecular Weight178.94 g/mol
Exact Mass179.04
IUPAC Name1-hydroxy-6-nitro-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2
InChIKeyGFFKBQCIGADRSN-UHFFFAOYSA-N
XLogP-0.19
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.94
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-Nitrobenzyl alcohol
CID 69275
Hydroxylamine, O-((4-nitrophenyl)methyl)-, hydrochloride (1:1)
CID 74967
6-Aminobenzo(c)(1,2)oxaborol-1(3H)-ol
CID 3770187
Methyl 4-nitrobenzyl ether
CID 316176
O-(4-nitrobenzyl)hydroxylamine
CID 74968
Benzyl alcohol, alpha-methyl-p-nitro-, nitrate (ester)
CID 24884
1-(Ethoxymethyl)-4-nitrobenzene
CID 12456506
1-Nitro-4-(propoxymethyl)benzene
CID 86184039
1-(4'-Nitrophenyl)-2-propen-1-ol
CID 129923
Dimethyl (4-nitrophenyl)methyl phosphate
CID 200355
3-Fluoro-4-nitrobenzyl alcohol
CID 2774658
(2-Fluoro-4-nitrophenyl)methanol
CID 17981733

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-nitro-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-nitro-3H-2,1-benzoxaborole (CID 3813634) is 1-hydroxy-6-nitro-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-nitro-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-nitro-3H-2,1-benzoxaborole is O=[N+]([O-])c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-hydroxy-6-nitro-3H-2,1-benzoxaborole?
The InChIKey is GFFKBQCIGADRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2.
What are the key properties of 1-hydroxy-6-nitro-3H-2,1-benzoxaborole?
1-hydroxy-6-nitro-3H-2,1-benzoxaborole has a molecular weight of 178.94 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-nitro-3H-2,1-benzoxaborole is sourced from PubChem (CID 3813634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).