(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium

C7H10BNO3 — CID 58176409

IUPAC(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium
SMILES[NH3+]c1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C7H9BNO3/c9-6-2-1-5-4-12-8(10,11)7(5)3-6/h1-3,10-11H,4,9H2/q-1/p+1
InChIKeyYQVARGRSBLNBGX-UHFFFAOYSA-O
MW166.97 g/mol
LogP-1.78
Rot. Bonds

About (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium

(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium (PubChem CID 58176409) has the molecular formula C7H10BNO3 and a molecular weight of 166.97 g/mol. Its IUPAC name is (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium.

Molecular Properties

Compound Name(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium
PubChem CID58176409
Molecular FormulaC7H10BNO3
Molecular Weight166.97 g/mol
Exact Mass167.08
IUPAC Name(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium
SMILES[NH3+]c1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C7H9BNO3/c9-6-2-1-5-4-12-8(10,11)7(5)3-6/h1-3,10-11H,4,9H2/q-1/p+1
InChIKeyYQVARGRSBLNBGX-UHFFFAOYSA-O
XLogP-1.78
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.97
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium?
The IUPAC name of (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium (CID 58176409) is (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium.
What is the SMILES notation for (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium?
The canonical SMILES for (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium is [NH3+]c1ccc2c(c1)[B-](O)(O)OC2.
What is the InChIKey of (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium?
The InChIKey is YQVARGRSBLNBGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9BNO3/c9-6-2-1-5-4-12-8(10,11)7(5)3-6/h1-3,10-11H,4,9H2/q-1/p+1.
What are the key properties of (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium?
(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium has a molecular weight of 166.97 g/mol, XLogP of -1.78, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium is sourced from PubChem (CID 58176409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).