CID 162440577

C11H10BN3 — CID 162440577

IUPAC—
SMILES[B]c1ccc(/C(N)=C(C#N)/C=C\N)cc1
InChIInChI=1S/C11H10BN3/c12-10-3-1-8(2-4-10)11(15)9(7-14)5-6-13/h1-6H,13,15H2/b6-5-,11-9+
InChIKeyTXCNZYSAZJFFAP-QEYVUMQQSA-N
MW195.03 g/mol
LogP0.15
Rot. Bonds2

About CID 162440577

CID 162440577 (PubChem CID 162440577) has the molecular formula C11H10BN3 and a molecular weight of 195.03 g/mol.

Molecular Properties

Compound NameCID 162440577
PubChem CID162440577
Molecular FormulaC11H10BN3
Molecular Weight195.03 g/mol
Exact Mass195.10
IUPAC Name—
SMILES[B]c1ccc(/C(N)=C(C#N)/C=C\N)cc1
InChIInChI=1S/C11H10BN3/c12-10-3-1-8(2-4-10)11(15)9(7-14)5-6-13/h1-6H,13,15H2/b6-5-,11-9+
InChIKeyTXCNZYSAZJFFAP-QEYVUMQQSA-N
XLogP0.15
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162440577?
The IUPAC name of CID 162440577 (CID 162440577) is not available.
What is the SMILES notation for CID 162440577?
The canonical SMILES for CID 162440577 is [B]c1ccc(/C(N)=C(C#N)/C=C\N)cc1.
What is the InChIKey of CID 162440577?
The InChIKey is TXCNZYSAZJFFAP-QEYVUMQQSA-N. The full InChI is InChI=1S/C11H10BN3/c12-10-3-1-8(2-4-10)11(15)9(7-14)5-6-13/h1-6H,13,15H2/b6-5-,11-9+.
What are the key properties of CID 162440577?
CID 162440577 has a molecular weight of 195.03 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162440577 is sourced from PubChem (CID 162440577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).