CID 89297754

C9H12BN3 — CID 89297754

IUPAC—
SMILES[B]N1CC=C(/C(C#N)=C(/C)N)CC1
InChIInChI=1S/C9H12BN3/c1-7(12)9(6-11)8-2-4-13(10)5-3-8/h2H,3-5,12H2,1H3/b9-7-
InChIKeyWBLAQPQDLMRUGB-CLFYSBASSA-N
MW173.03 g/mol
LogP0.46
Rot. Bonds1

About CID 89297754

CID 89297754 (PubChem CID 89297754) has the molecular formula C9H12BN3 and a molecular weight of 173.03 g/mol.

Molecular Properties

Compound NameCID 89297754
PubChem CID89297754
Molecular FormulaC9H12BN3
Molecular Weight173.03 g/mol
Exact Mass173.11
IUPAC Name—
SMILES[B]N1CC=C(/C(C#N)=C(/C)N)CC1
InChIInChI=1S/C9H12BN3/c1-7(12)9(6-11)8-2-4-13(10)5-3-8/h2H,3-5,12H2,1H3/b9-7-
InChIKeyWBLAQPQDLMRUGB-CLFYSBASSA-N
XLogP0.46
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.03
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89297754?
The IUPAC name of CID 89297754 (CID 89297754) is not available.
What is the SMILES notation for CID 89297754?
The canonical SMILES for CID 89297754 is [B]N1CC=C(/C(C#N)=C(/C)N)CC1.
What is the InChIKey of CID 89297754?
The InChIKey is WBLAQPQDLMRUGB-CLFYSBASSA-N. The full InChI is InChI=1S/C9H12BN3/c1-7(12)9(6-11)8-2-4-13(10)5-3-8/h2H,3-5,12H2,1H3/b9-7-.
What are the key properties of CID 89297754?
CID 89297754 has a molecular weight of 173.03 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89297754 is sourced from PubChem (CID 89297754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).