CID 174091918

C9H18BNO2 — CID 174091918

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C[C@@H]1CCCN
InChIInChI=1S/C9H18BNO2/c1-12-6-8-5-7(3-2-4-11)9(10)13-8/h7-9H,2-6,11H2,1H3/t7-,8-,9+/m0/s1
InChIKeyCQKIYIBTHUNJHD-XHNCKOQMSA-N
MW183.06 g/mol
LogP0.27
Rot. Bonds5

About CID 174091918

CID 174091918 (PubChem CID 174091918) has the molecular formula C9H18BNO2 and a molecular weight of 183.06 g/mol.

Molecular Properties

Compound NameCID 174091918
PubChem CID174091918
Molecular FormulaC9H18BNO2
Molecular Weight183.06 g/mol
Exact Mass183.14
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C[C@@H]1CCCN
InChIInChI=1S/C9H18BNO2/c1-12-6-8-5-7(3-2-4-11)9(10)13-8/h7-9H,2-6,11H2,1H3/t7-,8-,9+/m0/s1
InChIKeyCQKIYIBTHUNJHD-XHNCKOQMSA-N
XLogP0.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.06
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174091918 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 174091918?
The IUPAC name of CID 174091918 (CID 174091918) is not available.
What is the SMILES notation for CID 174091918?
The canonical SMILES for CID 174091918 is [B][C@@H]1O[C@H](COC)C[C@@H]1CCCN.
What is the InChIKey of CID 174091918?
The InChIKey is CQKIYIBTHUNJHD-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H18BNO2/c1-12-6-8-5-7(3-2-4-11)9(10)13-8/h7-9H,2-6,11H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of CID 174091918?
CID 174091918 has a molecular weight of 183.06 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174091918 is sourced from PubChem (CID 174091918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).