CID 171523002

C9H10BN3O3 — CID 171523002

IUPAC—
SMILES[B]N1CCc2c(n[nH]c2C(=O)OCC)C1=O
InChIInChI=1S/C9H10BN3O3/c1-2-16-9(15)7-5-3-4-13(10)8(14)6(5)11-12-7/h2-4H2,1H3,(H,11,12)
InChIKeyHLFMYPDJEIIOQN-UHFFFAOYSA-N
MW219.01 g/mol
LogP-0.33
Rot. Bonds2

About CID 171523002

CID 171523002 (PubChem CID 171523002) has the molecular formula C9H10BN3O3 and a molecular weight of 219.01 g/mol.

Molecular Properties

Compound NameCID 171523002
PubChem CID171523002
Molecular FormulaC9H10BN3O3
Molecular Weight219.01 g/mol
Exact Mass219.08
IUPAC Name—
SMILES[B]N1CCc2c(n[nH]c2C(=O)OCC)C1=O
InChIInChI=1S/C9H10BN3O3/c1-2-16-9(15)7-5-3-4-13(10)8(14)6(5)11-12-7/h2-4H2,1H3,(H,11,12)
InChIKeyHLFMYPDJEIIOQN-UHFFFAOYSA-N
XLogP-0.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.01
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 171523002 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 171523002?
The IUPAC name of CID 171523002 (CID 171523002) is not available.
What is the SMILES notation for CID 171523002?
The canonical SMILES for CID 171523002 is [B]N1CCc2c(n[nH]c2C(=O)OCC)C1=O.
What is the InChIKey of CID 171523002?
The InChIKey is HLFMYPDJEIIOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BN3O3/c1-2-16-9(15)7-5-3-4-13(10)8(14)6(5)11-12-7/h2-4H2,1H3,(H,11,12).
What are the key properties of CID 171523002?
CID 171523002 has a molecular weight of 219.01 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171523002 is sourced from PubChem (CID 171523002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).