1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole

C8H8BNO4 — CID 57451823

IUPAC1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2ccccc21
InChIInChI=1S/C8H8BNO4/c11-9-7-4-2-1-3-6(7)8(14-9)5-10(12)13/h1-4,8,11H,5H2
InChIKeyCYNVNMSPFHWUKW-UHFFFAOYSA-N
MW192.97 g/mol
LogP-0.28
Rot. Bonds2

About 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole

1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole (PubChem CID 57451823) has the molecular formula C8H8BNO4 and a molecular weight of 192.97 g/mol. Its IUPAC name is 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
PubChem CID57451823
Molecular FormulaC8H8BNO4
Molecular Weight192.97 g/mol
Exact Mass193.05
IUPAC Name1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2ccccc21
InChIInChI=1S/C8H8BNO4/c11-9-7-4-2-1-3-6(7)8(14-9)5-10(12)13/h1-4,8,11H,5H2
InChIKeyCYNVNMSPFHWUKW-UHFFFAOYSA-N
XLogP-0.28
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.97
LogP ≤ 5-0.28
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

2-Nitro-1-phenyl-1-propanol
CID 226118
3-(aminomethyl)benzo(c)(1,2)oxaborol-1(3H)-ol
CID 57451828
alpha-(Nitromethyl)benzenemethanol
CID 226830
(S)-3-(Aminomethyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 25132091
(1S)-1-(4-fluorophenyl)-2-nitroethanol
CID 11499333
1-(3-Fluorophenyl)-2-nitroethanol
CID 66715300
3-(Aminomethyl)-1,3-dihydro-2,1-benzoxaborol-1-ol hydrochloride
CID 57451829
(1S)-1-(2-fluorophenyl)-2-nitroethanol
CID 25227691
(1R)-1-(4-fluorophenyl)-2-nitroethanol
CID 11159717
1-(4-Fluorophenyl)-2-nitroethanol
CID 11298362
(1R)-1-(3-fluorophenyl)-2-nitroethanol
CID 102457278
2-Nitro-1-phenylbutan-1-ol
CID 226123

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole (CID 57451823) is 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole is O=[N+]([O-])CC1OB(O)c2ccccc21.
What is the InChIKey of 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
The InChIKey is CYNVNMSPFHWUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO4/c11-9-7-4-2-1-3-6(7)8(14-9)5-10(12)13/h1-4,8,11H,5H2.
What are the key properties of 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole has a molecular weight of 192.97 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 57451823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).