6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole

C9H8BNO6 — CID 140793262

IUPAC6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2ccc3c(c21)OCO3
InChIInChI=1S/C9H8BNO6/c12-10-5-1-2-6-9(16-4-15-6)8(5)7(17-10)3-11(13)14/h1-2,7,12H,3-4H2
InChIKeyMUZDESIPVDAQDE-UHFFFAOYSA-N
MW236.98 g/mol
LogP-0.55
Rot. Bonds2

About 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole

6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole (PubChem CID 140793262) has the molecular formula C9H8BNO6 and a molecular weight of 236.98 g/mol. Its IUPAC name is 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole.

Molecular Properties

Compound Name6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole
PubChem CID140793262
Molecular FormulaC9H8BNO6
Molecular Weight236.98 g/mol
Exact Mass237.04
IUPAC Name6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole
SMILESO=[N+]([O-])CC1OB(O)c2ccc3c(c21)OCO3
InChIInChI=1S/C9H8BNO6/c12-10-5-1-2-6-9(16-4-15-6)8(5)7(17-10)3-11(13)14/h1-2,7,12H,3-4H2
InChIKeyMUZDESIPVDAQDE-UHFFFAOYSA-N
XLogP-0.55
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.98
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
CID 57451823
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
4,5-dinitro-1,3-benzodioxole
CID 3723425
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
6,7-dihydrocyclobuta[g][1,3]benzodioxol-7-ylmethanamine
CID 163412207
5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine
CID 168869716
(6S,9R)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6R,9R)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6S,9S)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6R,9S)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol
CID 161390943
5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
CID 118640946
(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
CID 25178403
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
CID 130034822
4-methanimidoyl-1,3-benzodioxol-5-ol
CID 136650765
5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole?
The IUPAC name of 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole (CID 140793262) is 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole.
What is the SMILES notation for 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole?
The canonical SMILES for 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole is O=[N+]([O-])CC1OB(O)c2ccc3c(c21)OCO3.
What is the InChIKey of 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole?
The InChIKey is MUZDESIPVDAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO6/c12-10-5-1-2-6-9(16-4-15-6)8(5)7(17-10)3-11(13)14/h1-2,7,12H,3-4H2.
What are the key properties of 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole?
6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole has a molecular weight of 236.98 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-(nitromethyl)-8H-[1,3]dioxolo[4,5-e][2,1]benzoxaborole is sourced from PubChem (CID 140793262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).