CID 174001396

C7H10BIO3 — CID 174001396

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CI)CCO[C@H]1C2O
InChIInChI=1S/C7H10BIO3/c8-6-4-5(10)7(3-9,12-6)1-2-11-4/h4-6,10H,1-3H2/t4-,5?,6+,7+/m0/s1
InChIKeyJQHUQXAGBRTWFT-LMMQKCLSSA-N
MW279.87 g/mol
LogP-0.17
Rot. Bonds1

About CID 174001396

CID 174001396 (PubChem CID 174001396) has the molecular formula C7H10BIO3 and a molecular weight of 279.87 g/mol.

Molecular Properties

Compound NameCID 174001396
PubChem CID174001396
Molecular FormulaC7H10BIO3
Molecular Weight279.87 g/mol
Exact Mass279.98
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CI)CCO[C@H]1C2O
InChIInChI=1S/C7H10BIO3/c8-6-4-5(10)7(3-9,12-6)1-2-11-4/h4-6,10H,1-3H2/t4-,5?,6+,7+/m0/s1
InChIKeyJQHUQXAGBRTWFT-LMMQKCLSSA-N
XLogP-0.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.87
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174001396 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 174001396?
The IUPAC name of CID 174001396 (CID 174001396) is not available.
What is the SMILES notation for CID 174001396?
The canonical SMILES for CID 174001396 is [B][C@@H]1O[C@@]2(CI)CCO[C@H]1C2O.
What is the InChIKey of CID 174001396?
The InChIKey is JQHUQXAGBRTWFT-LMMQKCLSSA-N. The full InChI is InChI=1S/C7H10BIO3/c8-6-4-5(10)7(3-9,12-6)1-2-11-4/h4-6,10H,1-3H2/t4-,5?,6+,7+/m0/s1.
What are the key properties of CID 174001396?
CID 174001396 has a molecular weight of 279.87 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174001396 is sourced from PubChem (CID 174001396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).