CID 163461526

C10H9BN4O — CID 163461526

IUPAC—
SMILES[B]c1cnc(N2CC(=NOC)C2)c(C#N)c1
InChIInChI=1S/C10H9BN4O/c1-16-14-9-5-15(6-9)10-7(3-12)2-8(11)4-13-10/h2,4H,5-6H2,1H3
InChIKeySQECLPSMWCSLHB-UHFFFAOYSA-N
MW212.02 g/mol
LogP-0.43
Rot. Bonds2

About CID 163461526

CID 163461526 (PubChem CID 163461526) has the molecular formula C10H9BN4O and a molecular weight of 212.02 g/mol.

Molecular Properties

Compound NameCID 163461526
PubChem CID163461526
Molecular FormulaC10H9BN4O
Molecular Weight212.02 g/mol
Exact Mass212.09
IUPAC Name—
SMILES[B]c1cnc(N2CC(=NOC)C2)c(C#N)c1
InChIInChI=1S/C10H9BN4O/c1-16-14-9-5-15(6-9)10-7(3-12)2-8(11)4-13-10/h2,4H,5-6H2,1H3
InChIKeySQECLPSMWCSLHB-UHFFFAOYSA-N
XLogP-0.43
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.02
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163461526?
The IUPAC name of CID 163461526 (CID 163461526) is not available.
What is the SMILES notation for CID 163461526?
The canonical SMILES for CID 163461526 is [B]c1cnc(N2CC(=NOC)C2)c(C#N)c1.
What is the InChIKey of CID 163461526?
The InChIKey is SQECLPSMWCSLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BN4O/c1-16-14-9-5-15(6-9)10-7(3-12)2-8(11)4-13-10/h2,4H,5-6H2,1H3.
What are the key properties of CID 163461526?
CID 163461526 has a molecular weight of 212.02 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163461526 is sourced from PubChem (CID 163461526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).