CID 168962512

C10H13BN6 — CID 168962512

IUPAC—
SMILES[B]c1ccc(-c2nnnn2CCN(C)C)nc1
InChIInChI=1S/C10H13BN6/c1-16(2)5-6-17-10(13-14-15-17)9-4-3-8(11)7-12-9/h3-4,7H,5-6H2,1-2H3
InChIKeySAUULBXEDOXMQZ-UHFFFAOYSA-N
MW228.07 g/mol
LogP-0.91
Rot. Bonds4

About CID 168962512

CID 168962512 (PubChem CID 168962512) has the molecular formula C10H13BN6 and a molecular weight of 228.07 g/mol.

Molecular Properties

Compound NameCID 168962512
PubChem CID168962512
Molecular FormulaC10H13BN6
Molecular Weight228.07 g/mol
Exact Mass228.13
IUPAC Name—
SMILES[B]c1ccc(-c2nnnn2CCN(C)C)nc1
InChIInChI=1S/C10H13BN6/c1-16(2)5-6-17-10(13-14-15-17)9-4-3-8(11)7-12-9/h3-4,7H,5-6H2,1-2H3
InChIKeySAUULBXEDOXMQZ-UHFFFAOYSA-N
XLogP-0.91
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 168962512 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 168962512?
The IUPAC name of CID 168962512 (CID 168962512) is not available.
What is the SMILES notation for CID 168962512?
The canonical SMILES for CID 168962512 is [B]c1ccc(-c2nnnn2CCN(C)C)nc1.
What is the InChIKey of CID 168962512?
The InChIKey is SAUULBXEDOXMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN6/c1-16(2)5-6-17-10(13-14-15-17)9-4-3-8(11)7-12-9/h3-4,7H,5-6H2,1-2H3.
What are the key properties of CID 168962512?
CID 168962512 has a molecular weight of 228.07 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168962512 is sourced from PubChem (CID 168962512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).