CID 59729317

C7H11BN — CID 59729317

IUPAC—
SMILESC[B]N(C)C1=CC=CC1
InChIInChI=1S/C7H11BN/c1-8-9(2)7-5-3-4-6-7/h3-5H,6H2,1-2H3
InChIKeyAMCXIQAGMBKHSD-UHFFFAOYSA-N
MW119.98 g/mol
LogP1.43
Rot. Bonds2

About CID 59729317

CID 59729317 (PubChem CID 59729317) has the molecular formula C7H11BN and a molecular weight of 119.98 g/mol.

Molecular Properties

Compound NameCID 59729317
PubChem CID59729317
Molecular FormulaC7H11BN
Molecular Weight119.98 g/mol
Exact Mass120.10
IUPAC Name—
SMILESC[B]N(C)C1=CC=CC1
InChIInChI=1S/C7H11BN/c1-8-9(2)7-5-3-4-6-7/h3-5H,6H2,1-2H3
InChIKeyAMCXIQAGMBKHSD-UHFFFAOYSA-N
XLogP1.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.98
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 59729317 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 59729317?
The IUPAC name of CID 59729317 (CID 59729317) is not available.
What is the SMILES notation for CID 59729317?
The canonical SMILES for CID 59729317 is C[B]N(C)C1=CC=CC1.
What is the InChIKey of CID 59729317?
The InChIKey is AMCXIQAGMBKHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN/c1-8-9(2)7-5-3-4-6-7/h3-5H,6H2,1-2H3.
What are the key properties of CID 59729317?
CID 59729317 has a molecular weight of 119.98 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59729317 is sourced from PubChem (CID 59729317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).