CID 176942161

C9H14BN — CID 176942161

IUPAC—
SMILESCC.[B]c1cc(C)c(C)cn1
InChIInChI=1S/C7H8BN.C2H6/c1-5-3-7(8)9-4-6(5)2;1-2/h3-4H,1-2H3;1-2H3
InChIKeyCVPINZZMSLVKMC-UHFFFAOYSA-N
MW147.03 g/mol
LogP1.52
Rot. Bonds

About CID 176942161

CID 176942161 (PubChem CID 176942161) has the molecular formula C9H14BN and a molecular weight of 147.03 g/mol.

Molecular Properties

Compound NameCID 176942161
PubChem CID176942161
Molecular FormulaC9H14BN
Molecular Weight147.03 g/mol
Exact Mass147.12
IUPAC Name—
SMILESCC.[B]c1cc(C)c(C)cn1
InChIInChI=1S/C7H8BN.C2H6/c1-5-3-7(8)9-4-6(5)2;1-2/h3-4H,1-2H3;1-2H3
InChIKeyCVPINZZMSLVKMC-UHFFFAOYSA-N
XLogP1.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.03
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 176942161 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 176942161?
The IUPAC name of CID 176942161 (CID 176942161) is not available.
What is the SMILES notation for CID 176942161?
The canonical SMILES for CID 176942161 is CC.[B]c1cc(C)c(C)cn1.
What is the InChIKey of CID 176942161?
The InChIKey is CVPINZZMSLVKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BN.C2H6/c1-5-3-7(8)9-4-6(5)2;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of CID 176942161?
CID 176942161 has a molecular weight of 147.03 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176942161 is sourced from PubChem (CID 176942161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).