CID 66705506

C7H6BO — CID 66705506

IUPAC—
SMILES[B]1COc2ccccc21
InChIInChI=1S/C7H6BO/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKeyACBHHQDNHGFRGV-UHFFFAOYSA-N
MW116.94 g/mol
LogP0.37
Rot. Bonds

About CID 66705506

CID 66705506 (PubChem CID 66705506) has the molecular formula C7H6BO and a molecular weight of 116.94 g/mol.

Molecular Properties

Compound NameCID 66705506
PubChem CID66705506
Molecular FormulaC7H6BO
Molecular Weight116.94 g/mol
Exact Mass117.05
IUPAC Name—
SMILES[B]1COc2ccccc21
InChIInChI=1S/C7H6BO/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKeyACBHHQDNHGFRGV-UHFFFAOYSA-N
XLogP0.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.94
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;1,3-benzodioxole
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2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
1,3-benzodioxole;ethene
CID 142820644
CID 157398216
CID 157398216
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,2'-spirobi[1,3,2-benzodioxasilole]
CID 154732453

Frequently Asked Questions

What is the IUPAC name of CID 66705506?
The IUPAC name of CID 66705506 (CID 66705506) is not available.
What is the SMILES notation for CID 66705506?
The canonical SMILES for CID 66705506 is [B]1COc2ccccc21.
What is the InChIKey of CID 66705506?
The InChIKey is ACBHHQDNHGFRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BO/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2.
What are the key properties of CID 66705506?
CID 66705506 has a molecular weight of 116.94 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66705506 is sourced from PubChem (CID 66705506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).