CID 154719343

C12H13BN2 — CID 154719343

IUPAC—
SMILESCCC(C#Cc1ccccc1)[NH2+][B-]C#N
InChIInChI=1S/C12H13BN2/c1-2-12(15-13-10-14)9-8-11-6-4-3-5-7-11/h3-7,12H,2,15H2,1H3
InChIKeySRMYEDINFNDNPT-UHFFFAOYSA-N
MW196.06 g/mol
LogP0.48
Rot. Bonds3

About CID 154719343

CID 154719343 (PubChem CID 154719343) has the molecular formula C12H13BN2 and a molecular weight of 196.06 g/mol.

Molecular Properties

Compound NameCID 154719343
PubChem CID154719343
Molecular FormulaC12H13BN2
Molecular Weight196.06 g/mol
Exact Mass196.12
IUPAC Name—
SMILESCCC(C#Cc1ccccc1)[NH2+][B-]C#N
InChIInChI=1S/C12H13BN2/c1-2-12(15-13-10-14)9-8-11-6-4-3-5-7-11/h3-7,12H,2,15H2,1H3
InChIKeySRMYEDINFNDNPT-UHFFFAOYSA-N
XLogP0.48
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.06
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 154719343?
The IUPAC name of CID 154719343 (CID 154719343) is not available.
What is the SMILES notation for CID 154719343?
The canonical SMILES for CID 154719343 is CCC(C#Cc1ccccc1)[NH2+][B-]C#N.
What is the InChIKey of CID 154719343?
The InChIKey is SRMYEDINFNDNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2/c1-2-12(15-13-10-14)9-8-11-6-4-3-5-7-11/h3-7,12H,2,15H2,1H3.
What are the key properties of CID 154719343?
CID 154719343 has a molecular weight of 196.06 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154719343 is sourced from PubChem (CID 154719343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).