CID 136671123

C8H17B2N2O2 — CID 136671123

IUPAC—
SMILESCC1(C)COB2OCC(C)(C)N2[B]N1
InChIInChI=1S/C8H17B2N2O2/c1-7(2)5-13-10-12(9-11-7)8(3,4)6-14-10/h11H,5-6H2,1-4H3
InChIKeyLDTQRFFBGDPBPV-UHFFFAOYSA-N
MW194.86 g/mol
LogP0.01
Rot. Bonds

About CID 136671123

CID 136671123 (PubChem CID 136671123) has the molecular formula C8H17B2N2O2 and a molecular weight of 194.86 g/mol.

Molecular Properties

Compound NameCID 136671123
PubChem CID136671123
Molecular FormulaC8H17B2N2O2
Molecular Weight194.86 g/mol
Exact Mass195.15
IUPAC Name—
SMILESCC1(C)COB2OCC(C)(C)N2[B]N1
InChIInChI=1S/C8H17B2N2O2/c1-7(2)5-13-10-12(9-11-7)8(3,4)6-14-10/h11H,5-6H2,1-4H3
InChIKeyLDTQRFFBGDPBPV-UHFFFAOYSA-N
XLogP0.01
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.86
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 136671123?
The IUPAC name of CID 136671123 (CID 136671123) is not available.
What is the SMILES notation for CID 136671123?
The canonical SMILES for CID 136671123 is CC1(C)COB2OCC(C)(C)N2[B]N1.
What is the InChIKey of CID 136671123?
The InChIKey is LDTQRFFBGDPBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17B2N2O2/c1-7(2)5-13-10-12(9-11-7)8(3,4)6-14-10/h11H,5-6H2,1-4H3.
What are the key properties of CID 136671123?
CID 136671123 has a molecular weight of 194.86 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136671123 is sourced from PubChem (CID 136671123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).