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

C10H12BNO — CID 11355770

IUPAC(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole
SMILESCB1N[C@@H]2Cc3ccccc3[C@@H]2O1
InChIInChI=1S/C10H12BNO/c1-11-12-9-6-7-4-2-3-5-8(7)10(9)13-11/h2-5,9-10,12H,6H2,1H3/t9-,10+/m1/s1
InChIKeyXGSGIJOWPFIEHH-ZJUUUORDSA-N
MW173.02 g/mol
LogP1.39
Rot. Bonds

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

(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole (PubChem CID 11355770) has the molecular formula C10H12BNO and a molecular weight of 173.02 g/mol. Its IUPAC name is (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole
PubChem CID11355770
Molecular FormulaC10H12BNO
Molecular Weight173.02 g/mol
Exact Mass173.10
IUPAC Name(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole
SMILESCB1N[C@@H]2Cc3ccccc3[C@@H]2O1
InChIInChI=1S/C10H12BNO/c1-11-12-9-6-7-4-2-3-5-8(7)10(9)13-11/h2-5,9-10,12H,6H2,1H3/t9-,10+/m1/s1
InChIKeyXGSGIJOWPFIEHH-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

(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
CID 10888391
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
3-ethyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b][1,4]oxazine
CID 43174689
6-bromo-4b,10,10a,11-tetrahydroindeno[1,2-b][1,4]benzoxazine
CID 114287304
2-methyl-2-(2-methylpropyl)-4,4a,5,9b-tetrahydro-3H-indeno[1,2-b][1,4]oxazine
CID 66178960
(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 6429796
(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 99128878
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
7-bicyclo[4.2.0]octa-1,3,5-trienylazanium
CID 4235727
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
CID 102463756
bicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 2753029

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole?
The IUPAC name of (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole (CID 11355770) is (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole.
What is the SMILES notation for (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole?
The canonical SMILES for (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole is CB1N[C@@H]2Cc3ccccc3[C@@H]2O1.
What is the InChIKey of (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole?
The InChIKey is XGSGIJOWPFIEHH-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H12BNO/c1-11-12-9-6-7-4-2-3-5-8(7)10(9)13-11/h2-5,9-10,12H,6H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole?
(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-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-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole is sourced from PubChem (CID 11355770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).