CID 178109035

C9H8BN3O — CID 178109035

IUPAC—
SMILES[B]c1ccc(-n2cnn(C)c2=O)cc1
InChIInChI=1S/C9H8BN3O/c1-12-9(14)13(6-11-12)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeyPLHNYUOUGDEKDO-UHFFFAOYSA-N
MW184.99 g/mol
LogP-0.64
Rot. Bonds1

About CID 178109035

CID 178109035 (PubChem CID 178109035) has the molecular formula C9H8BN3O and a molecular weight of 184.99 g/mol.

Molecular Properties

Compound NameCID 178109035
PubChem CID178109035
Molecular FormulaC9H8BN3O
Molecular Weight184.99 g/mol
Exact Mass185.08
IUPAC Name—
SMILES[B]c1ccc(-n2cnn(C)c2=O)cc1
InChIInChI=1S/C9H8BN3O/c1-12-9(14)13(6-11-12)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeyPLHNYUOUGDEKDO-UHFFFAOYSA-N
XLogP-0.64
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.99
LogP ≤ 5-0.64
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 178109035?
The IUPAC name of CID 178109035 (CID 178109035) is not available.
What is the SMILES notation for CID 178109035?
The canonical SMILES for CID 178109035 is [B]c1ccc(-n2cnn(C)c2=O)cc1.
What is the InChIKey of CID 178109035?
The InChIKey is PLHNYUOUGDEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BN3O/c1-12-9(14)13(6-11-12)8-4-2-7(10)3-5-8/h2-6H,1H3.
What are the key properties of CID 178109035?
CID 178109035 has a molecular weight of 184.99 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178109035 is sourced from PubChem (CID 178109035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).