CID 21355757

C7H12BN+ — CID 21355757

IUPAC—
SMILESC[B][N+]1=C(C)C=CC1C
InChIInChI=1S/C7H12BN/c1-6-4-5-7(2)9(6)8-3/h4-6H,1-3H3/q+1
InChIKeyVOKHRYPGNHMDON-UHFFFAOYSA-N
MW120.99 g/mol
LogP1.09
Rot. Bonds1

About CID 21355757

CID 21355757 (PubChem CID 21355757) has the molecular formula C7H12BN+ and a molecular weight of 120.99 g/mol.

Molecular Properties

Compound NameCID 21355757
PubChem CID21355757
Molecular FormulaC7H12BN+
Molecular Weight120.99 g/mol
Exact Mass121.11
IUPAC Name—
SMILESC[B][N+]1=C(C)C=CC1C
InChIInChI=1S/C7H12BN/c1-6-4-5-7(2)9(6)8-3/h4-6H,1-3H3/q+1
InChIKeyVOKHRYPGNHMDON-UHFFFAOYSA-N
XLogP1.09
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.99
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 21355757 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 21355757?
The IUPAC name of CID 21355757 (CID 21355757) is not available.
What is the SMILES notation for CID 21355757?
The canonical SMILES for CID 21355757 is C[B][N+]1=C(C)C=CC1C.
What is the InChIKey of CID 21355757?
The InChIKey is VOKHRYPGNHMDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN/c1-6-4-5-7(2)9(6)8-3/h4-6H,1-3H3/q+1.
What are the key properties of CID 21355757?
CID 21355757 has a molecular weight of 120.99 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21355757 is sourced from PubChem (CID 21355757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).