CID 176572560

C7H9BN2O — CID 176572560

IUPAC—
SMILES[B]COc1nc(C)cc(C)n1
InChIInChI=1S/C7H9BN2O/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,4H2,1-2H3
InChIKeyFARQFORXGULXTA-UHFFFAOYSA-N
MW147.97 g/mol
LogP0.60
Rot. Bonds2

About CID 176572560

CID 176572560 (PubChem CID 176572560) has the molecular formula C7H9BN2O and a molecular weight of 147.97 g/mol.

Molecular Properties

Compound NameCID 176572560
PubChem CID176572560
Molecular FormulaC7H9BN2O
Molecular Weight147.97 g/mol
Exact Mass148.08
IUPAC Name—
SMILES[B]COc1nc(C)cc(C)n1
InChIInChI=1S/C7H9BN2O/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,4H2,1-2H3
InChIKeyFARQFORXGULXTA-UHFFFAOYSA-N
XLogP0.60
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.97
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 176572560?
The IUPAC name of CID 176572560 (CID 176572560) is not available.
What is the SMILES notation for CID 176572560?
The canonical SMILES for CID 176572560 is [B]COc1nc(C)cc(C)n1.
What is the InChIKey of CID 176572560?
The InChIKey is FARQFORXGULXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,4H2,1-2H3.
What are the key properties of CID 176572560?
CID 176572560 has a molecular weight of 147.97 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176572560 is sourced from PubChem (CID 176572560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).