CID 89404186

C8H9BN2O — CID 89404186

IUPAC—
SMILES[B]CC(=O)c1ncc(C)nc1C
InChIInChI=1S/C8H9BN2O/c1-5-4-10-8(6(2)11-5)7(12)3-9/h4H,3H2,1-2H3
InChIKeyBYBBRTLYCDEQRA-UHFFFAOYSA-N
MW159.98 g/mol
LogP0.86
Rot. Bonds2

About CID 89404186

CID 89404186 (PubChem CID 89404186) has the molecular formula C8H9BN2O and a molecular weight of 159.98 g/mol.

Molecular Properties

Compound NameCID 89404186
PubChem CID89404186
Molecular FormulaC8H9BN2O
Molecular Weight159.98 g/mol
Exact Mass160.08
IUPAC Name—
SMILES[B]CC(=O)c1ncc(C)nc1C
InChIInChI=1S/C8H9BN2O/c1-5-4-10-8(6(2)11-5)7(12)3-9/h4H,3H2,1-2H3
InChIKeyBYBBRTLYCDEQRA-UHFFFAOYSA-N
XLogP0.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.98
LogP ≤ 50.86
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 89404186?
The IUPAC name of CID 89404186 (CID 89404186) is not available.
What is the SMILES notation for CID 89404186?
The canonical SMILES for CID 89404186 is [B]CC(=O)c1ncc(C)nc1C.
What is the InChIKey of CID 89404186?
The InChIKey is BYBBRTLYCDEQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O/c1-5-4-10-8(6(2)11-5)7(12)3-9/h4H,3H2,1-2H3.
What are the key properties of CID 89404186?
CID 89404186 has a molecular weight of 159.98 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89404186 is sourced from PubChem (CID 89404186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).