CID 88564779

C9H11BO2 — CID 88564779

IUPAC—
SMILES[B]C1=CC=CC2OC(C)(C)OC12
InChIInChI=1S/C9H11BO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3
InChIKeyZXOJNCWUMZSZIO-UHFFFAOYSA-N
MW162.00 g/mol
LogP1.13
Rot. Bonds

About CID 88564779

CID 88564779 (PubChem CID 88564779) has the molecular formula C9H11BO2 and a molecular weight of 162.00 g/mol.

Molecular Properties

Compound NameCID 88564779
PubChem CID88564779
Molecular FormulaC9H11BO2
Molecular Weight162.00 g/mol
Exact Mass162.09
IUPAC Name—
SMILES[B]C1=CC=CC2OC(C)(C)OC12
InChIInChI=1S/C9H11BO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3
InChIKeyZXOJNCWUMZSZIO-UHFFFAOYSA-N
XLogP1.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylic acid
CID 67086722
(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11052017
(3aS,7aR)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 54258715
4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 14756300
CID 10036038
CID 10036038
[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]methanethiol
CID 89228535
(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane
CID 158335466
methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 71818764
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 58635890
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642

Frequently Asked Questions

What is the IUPAC name of CID 88564779?
The IUPAC name of CID 88564779 (CID 88564779) is not available.
What is the SMILES notation for CID 88564779?
The canonical SMILES for CID 88564779 is [B]C1=CC=CC2OC(C)(C)OC12.
What is the InChIKey of CID 88564779?
The InChIKey is ZXOJNCWUMZSZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3.
What are the key properties of CID 88564779?
CID 88564779 has a molecular weight of 162.00 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88564779 is sourced from PubChem (CID 88564779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).