CID 21129176

C6H10BN3O — CID 21129176

IUPAC—
SMILES[B]Cn1nc(CC)n(C)c1=O
InChIInChI=1S/C6H10BN3O/c1-3-5-8-10(4-7)6(11)9(5)2/h3-4H2,1-2H3
InChIKeyJLTKJBSKLAHZQT-UHFFFAOYSA-N
MW150.98 g/mol
LogP-0.73
Rot. Bonds2

About CID 21129176

CID 21129176 (PubChem CID 21129176) has the molecular formula C6H10BN3O and a molecular weight of 150.98 g/mol.

Molecular Properties

Compound NameCID 21129176
PubChem CID21129176
Molecular FormulaC6H10BN3O
Molecular Weight150.98 g/mol
Exact Mass151.09
IUPAC Name—
SMILES[B]Cn1nc(CC)n(C)c1=O
InChIInChI=1S/C6H10BN3O/c1-3-5-8-10(4-7)6(11)9(5)2/h3-4H2,1-2H3
InChIKeyJLTKJBSKLAHZQT-UHFFFAOYSA-N
XLogP-0.73
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.98
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
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 21129176?
The IUPAC name of CID 21129176 (CID 21129176) is not available.
What is the SMILES notation for CID 21129176?
The canonical SMILES for CID 21129176 is [B]Cn1nc(CC)n(C)c1=O.
What is the InChIKey of CID 21129176?
The InChIKey is JLTKJBSKLAHZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BN3O/c1-3-5-8-10(4-7)6(11)9(5)2/h3-4H2,1-2H3.
What are the key properties of CID 21129176?
CID 21129176 has a molecular weight of 150.98 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21129176 is sourced from PubChem (CID 21129176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).