CID 58001789

C10H8BN3O3 — CID 58001789

IUPAC—
SMILES[B]OC[C@@H]1Cn2c(=O)ccc3ncc(=O)n1c32
InChIInChI=1S/C10H8BN3O3/c11-17-5-6-4-13-8(15)2-1-7-10(13)14(6)9(16)3-12-7/h1-3,6H,4-5H2/t6-/m0/s1
InChIKeySBHSTGRNWCJYFU-LURJTMIESA-N
MW229.00 g/mol
LogP-0.79
Rot. Bonds2

About CID 58001789

CID 58001789 (PubChem CID 58001789) has the molecular formula C10H8BN3O3 and a molecular weight of 229.00 g/mol.

Molecular Properties

Compound NameCID 58001789
PubChem CID58001789
Molecular FormulaC10H8BN3O3
Molecular Weight229.00 g/mol
Exact Mass229.07
IUPAC Name—
SMILES[B]OC[C@@H]1Cn2c(=O)ccc3ncc(=O)n1c32
InChIInChI=1S/C10H8BN3O3/c11-17-5-6-4-13-8(15)2-1-7-10(13)14(6)9(16)3-12-7/h1-3,6H,4-5H2/t6-/m0/s1
InChIKeySBHSTGRNWCJYFU-LURJTMIESA-N
XLogP-0.79
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58001789?
The IUPAC name of CID 58001789 (CID 58001789) is not available.
What is the SMILES notation for CID 58001789?
The canonical SMILES for CID 58001789 is [B]OC[C@@H]1Cn2c(=O)ccc3ncc(=O)n1c32.
What is the InChIKey of CID 58001789?
The InChIKey is SBHSTGRNWCJYFU-LURJTMIESA-N. The full InChI is InChI=1S/C10H8BN3O3/c11-17-5-6-4-13-8(15)2-1-7-10(13)14(6)9(16)3-12-7/h1-3,6H,4-5H2/t6-/m0/s1.
What are the key properties of CID 58001789?
CID 58001789 has a molecular weight of 229.00 g/mol, XLogP of -0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58001789 is sourced from PubChem (CID 58001789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).