CID 162411704

C7H12BN2 — CID 162411704

IUPAC—
SMILES[B-]c1n(C(C)C)cc[n+]1C
InChIInChI=1S/C7H12BN2/c1-6(2)10-5-4-9(3)7(10)8/h4-6H,1-3H3
InChIKeyOWCIETFWPKPTMI-UHFFFAOYSA-N
MW135.00 g/mol
LogP-0.31
Rot. Bonds1

About CID 162411704

CID 162411704 (PubChem CID 162411704) has the molecular formula C7H12BN2 and a molecular weight of 135.00 g/mol.

Molecular Properties

Compound NameCID 162411704
PubChem CID162411704
Molecular FormulaC7H12BN2
Molecular Weight135.00 g/mol
Exact Mass135.11
IUPAC Name—
SMILES[B-]c1n(C(C)C)cc[n+]1C
InChIInChI=1S/C7H12BN2/c1-6(2)10-5-4-9(3)7(10)8/h4-6H,1-3H3
InChIKeyOWCIETFWPKPTMI-UHFFFAOYSA-N
XLogP-0.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.00
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 162411704 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 162411704?
The IUPAC name of CID 162411704 (CID 162411704) is not available.
What is the SMILES notation for CID 162411704?
The canonical SMILES for CID 162411704 is [B-]c1n(C(C)C)cc[n+]1C.
What is the InChIKey of CID 162411704?
The InChIKey is OWCIETFWPKPTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN2/c1-6(2)10-5-4-9(3)7(10)8/h4-6H,1-3H3.
What are the key properties of CID 162411704?
CID 162411704 has a molecular weight of 135.00 g/mol, XLogP of -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162411704 is sourced from PubChem (CID 162411704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).