CID 135078327

C12H17BN — CID 135078327

IUPAC—
SMILES[B-][N@+]1(C(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C12H17BN/c1-12(2,3)14(13)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m1/s1
InChIKeyRLNOSCDQIYLTKC-BXUZGUMPSA-N
MW186.09 g/mol
LogP2.44
Rot. Bonds1

About CID 135078327

CID 135078327 (PubChem CID 135078327) has the molecular formula C12H17BN and a molecular weight of 186.09 g/mol.

Molecular Properties

Compound NameCID 135078327
PubChem CID135078327
Molecular FormulaC12H17BN
Molecular Weight186.09 g/mol
Exact Mass186.15
IUPAC Name—
SMILES[B-][N@+]1(C(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C12H17BN/c1-12(2,3)14(13)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m1/s1
InChIKeyRLNOSCDQIYLTKC-BXUZGUMPSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.09
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 135078327 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 135078327?
The IUPAC name of CID 135078327 (CID 135078327) is not available.
What is the SMILES notation for CID 135078327?
The canonical SMILES for CID 135078327 is [B-][N@+]1(C(C)(C)C)C[C@@H]1c1ccccc1.
What is the InChIKey of CID 135078327?
The InChIKey is RLNOSCDQIYLTKC-BXUZGUMPSA-N. The full InChI is InChI=1S/C12H17BN/c1-12(2,3)14(13)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of CID 135078327?
CID 135078327 has a molecular weight of 186.09 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135078327 is sourced from PubChem (CID 135078327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).