CID 71159875

C13H19BNO — CID 71159875

IUPAC—
SMILESC[B]c1ccc2c(c1)C(C)(C)N(O)C2(C)C
InChIInChI=1S/C13H19BNO/c1-12(2)10-7-6-9(14-5)8-11(10)13(3,4)15(12)16/h6-8,16H,1-5H3
InChIKeyZGTSCUWLFVQUAH-UHFFFAOYSA-N
MW216.11 g/mol
LogP2.24
Rot. Bonds1

About CID 71159875

CID 71159875 (PubChem CID 71159875) has the molecular formula C13H19BNO and a molecular weight of 216.11 g/mol.

Molecular Properties

Compound NameCID 71159875
PubChem CID71159875
Molecular FormulaC13H19BNO
Molecular Weight216.11 g/mol
Exact Mass216.16
IUPAC Name—
SMILESC[B]c1ccc2c(c1)C(C)(C)N(O)C2(C)C
InChIInChI=1S/C13H19BNO/c1-12(2)10-7-6-9(14-5)8-11(10)13(3,4)15(12)16/h6-8,16H,1-5H3
InChIKeyZGTSCUWLFVQUAH-UHFFFAOYSA-N
XLogP2.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 52.24
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

1,1,3,3-Tetramethylisoindoline
CID 641027
N-hydroxy-1,1,3,3-tetramethyl-1,3-dihydroisoindole
CID 11030629
CID 10987067
CID 10987067
CID 10635845
CID 10635845
1,1,3,3-Tetraethylisoindoline
CID 10443911
Tetramethylisoindoline
CID 18354735
Tetraethylisoindoline
CID 22033891
2-hydroxy-3,3-dimethyl-1H-isoindole
CID 23635567
1,3-Dihydro-2H-isoindol-2-ol
CID 57063867
2-Hydroxy-1,1,3,3-tetrakis(trideuteriomethyl)isoindole
CID 91256981
2-Methyl-2-(1,1,3,3-tetramethyl-2,3-dihydro-1h-isoindol-2-yloxy)propanenitrile
CID 100917692
2-Ethoxy-1,3-dihydroisoindole
CID 119087983

Frequently Asked Questions

What is the IUPAC name of CID 71159875?
The IUPAC name of CID 71159875 (CID 71159875) is not available.
What is the SMILES notation for CID 71159875?
The canonical SMILES for CID 71159875 is C[B]c1ccc2c(c1)C(C)(C)N(O)C2(C)C.
What is the InChIKey of CID 71159875?
The InChIKey is ZGTSCUWLFVQUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BNO/c1-12(2)10-7-6-9(14-5)8-11(10)13(3,4)15(12)16/h6-8,16H,1-5H3.
What are the key properties of CID 71159875?
CID 71159875 has a molecular weight of 216.11 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71159875 is sourced from PubChem (CID 71159875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).