CID 168921879

C9H9BN2 — CID 168921879

IUPAC—
SMILES[H]/N=C(C)/N=C(\[B])c1ccccc1
InChIInChI=1S/C9H9BN2/c1-7(11)12-9(10)8-5-3-2-4-6-8/h2-6,11H,1H3/b11-7+,12-9-
InChIKeyWDNFKRNLKYIHRY-WSWPAOCJSA-N
MW156.00 g/mol
LogP1.60
Rot. Bonds1

About CID 168921879

CID 168921879 (PubChem CID 168921879) has the molecular formula C9H9BN2 and a molecular weight of 156.00 g/mol.

Molecular Properties

Compound NameCID 168921879
PubChem CID168921879
Molecular FormulaC9H9BN2
Molecular Weight156.00 g/mol
Exact Mass156.09
IUPAC Name—
SMILES[H]/N=C(C)/N=C(\[B])c1ccccc1
InChIInChI=1S/C9H9BN2/c1-7(11)12-9(10)8-5-3-2-4-6-8/h2-6,11H,1H3/b11-7+,12-9-
InChIKeyWDNFKRNLKYIHRY-WSWPAOCJSA-N
XLogP1.60
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.00
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168921879?
The IUPAC name of CID 168921879 (CID 168921879) is not available.
What is the SMILES notation for CID 168921879?
The canonical SMILES for CID 168921879 is [H]/N=C(C)/N=C(\[B])c1ccccc1.
What is the InChIKey of CID 168921879?
The InChIKey is WDNFKRNLKYIHRY-WSWPAOCJSA-N. The full InChI is InChI=1S/C9H9BN2/c1-7(11)12-9(10)8-5-3-2-4-6-8/h2-6,11H,1H3/b11-7+,12-9-.
What are the key properties of CID 168921879?
CID 168921879 has a molecular weight of 156.00 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168921879 is sourced from PubChem (CID 168921879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).