CID 59036875

C6H9B2N3O2 — CID 59036875

IUPAC—
SMILES[B]C(=O)n1nc(NB(C)O)cc1C
InChIInChI=1S/C6H9B2N3O2/c1-4-3-5(9-8(2)13)10-11(4)6(7)12/h3,13H,1-2H3,(H,9,10)
InChIKeySRKYPSLDUMQQQQ-UHFFFAOYSA-N
MW176.78 g/mol
LogP-0.15
Rot. Bonds2

About CID 59036875

CID 59036875 (PubChem CID 59036875) has the molecular formula C6H9B2N3O2 and a molecular weight of 176.78 g/mol.

Molecular Properties

Compound NameCID 59036875
PubChem CID59036875
Molecular FormulaC6H9B2N3O2
Molecular Weight176.78 g/mol
Exact Mass177.09
IUPAC Name—
SMILES[B]C(=O)n1nc(NB(C)O)cc1C
InChIInChI=1S/C6H9B2N3O2/c1-4-3-5(9-8(2)13)10-11(4)6(7)12/h3,13H,1-2H3,(H,9,10)
InChIKeySRKYPSLDUMQQQQ-UHFFFAOYSA-N
XLogP-0.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.78
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 59036875?
The IUPAC name of CID 59036875 (CID 59036875) is not available.
What is the SMILES notation for CID 59036875?
The canonical SMILES for CID 59036875 is [B]C(=O)n1nc(NB(C)O)cc1C.
What is the InChIKey of CID 59036875?
The InChIKey is SRKYPSLDUMQQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9B2N3O2/c1-4-3-5(9-8(2)13)10-11(4)6(7)12/h3,13H,1-2H3,(H,9,10).
What are the key properties of CID 59036875?
CID 59036875 has a molecular weight of 176.78 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59036875 is sourced from PubChem (CID 59036875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).