(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole

C10H12BNO — CID 10888391

IUPAC(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
SMILESCB1N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C10H12BNO/c1-11-12-10-8-5-3-2-4-7(8)6-9(10)13-11/h2-5,9-10,12H,6H2,1H3/t9-,10+/m1/s1
InChIKeyFJVDKLFPVPLCQS-ZJUUUORDSA-N
MW173.02 g/mol
LogP1.39
Rot. Bonds

About (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole

(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole (PubChem CID 10888391) has the molecular formula C10H12BNO and a molecular weight of 173.02 g/mol. Its IUPAC name is (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
PubChem CID10888391
Molecular FormulaC10H12BNO
Molecular Weight173.02 g/mol
Exact Mass173.10
IUPAC Name(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
SMILESCB1N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C10H12BNO/c1-11-12-10-8-5-3-2-4-7(8)6-9(10)13-11/h2-5,9-10,12H,6H2,1H3/t9-,10+/m1/s1
InChIKeyFJVDKLFPVPLCQS-ZJUUUORDSA-N
XLogP1.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.02
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 23662091
CID 23662091
(3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
CID 158963489
(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole
CID 11355770
CID 59694666
CID 59694666
(3aR,8bS)-2,2-dimethyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole
CID 89389775
(3aR,8bS)-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole-2-thione
CID 147368234
CID 121233931
CID 121233931
(2aR,7bS)-2,2a,3,7b-tetrahydro-1H-indeno[1,2-b]azete
CID 93492521
(3aS,8bR)-2-bromo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 24767136
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
(3aS,8bR)-2-[[(3aS,8bR)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazol-2-yl]methylidene]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole
CID 162275079
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 10949221

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
The IUPAC name of (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole (CID 10888391) is (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole.
What is the SMILES notation for (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
The canonical SMILES for (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole is CB1N[C@H]2c3ccccc3C[C@H]2O1.
What is the InChIKey of (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
The InChIKey is FJVDKLFPVPLCQS-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H12BNO/c1-11-12-10-8-5-3-2-4-7(8)6-9(10)13-11/h2-5,9-10,12H,6H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole has a molecular weight of 173.02 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole is sourced from PubChem (CID 10888391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).