CID 91513082

C8H8BN2O — CID 91513082

IUPAC—
SMILESCc1nn(C)c(=O)c2c1[B]C=C2
InChIInChI=1S/C8H8BN2O/c1-5-7-6(3-4-9-7)8(12)11(2)10-5/h3-4H,1-2H3
InChIKeyNBUFYVCXKGIWCX-UHFFFAOYSA-N
MW158.98 g/mol
LogP-0.60
Rot. Bonds

About CID 91513082

CID 91513082 (PubChem CID 91513082) has the molecular formula C8H8BN2O and a molecular weight of 158.98 g/mol.

Molecular Properties

Compound NameCID 91513082
PubChem CID91513082
Molecular FormulaC8H8BN2O
Molecular Weight158.98 g/mol
Exact Mass159.07
IUPAC Name—
SMILESCc1nn(C)c(=O)c2c1[B]C=C2
InChIInChI=1S/C8H8BN2O/c1-5-7-6(3-4-9-7)8(12)11(2)10-5/h3-4H,1-2H3
InChIKeyNBUFYVCXKGIWCX-UHFFFAOYSA-N
XLogP-0.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.98
LogP ≤ 5-0.60
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 91513082?
The IUPAC name of CID 91513082 (CID 91513082) is not available.
What is the SMILES notation for CID 91513082?
The canonical SMILES for CID 91513082 is Cc1nn(C)c(=O)c2c1[B]C=C2.
What is the InChIKey of CID 91513082?
The InChIKey is NBUFYVCXKGIWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BN2O/c1-5-7-6(3-4-9-7)8(12)11(2)10-5/h3-4H,1-2H3.
What are the key properties of CID 91513082?
CID 91513082 has a molecular weight of 158.98 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91513082 is sourced from PubChem (CID 91513082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).