CID 58990227

C8H12BN3O2 — CID 58990227

IUPAC—
SMILES[B]NC(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C8H12BN3O2/c1-8(2,3)5-4-6(12-14-5)10-7(13)11-9/h4H,1-3H3,(H2,10,11,12,13)
InChIKeyIBAHLBUTLMPSHE-UHFFFAOYSA-N
MW193.01 g/mol
LogP1.18
Rot. Bonds1

About CID 58990227

CID 58990227 (PubChem CID 58990227) has the molecular formula C8H12BN3O2 and a molecular weight of 193.01 g/mol.

Molecular Properties

Compound NameCID 58990227
PubChem CID58990227
Molecular FormulaC8H12BN3O2
Molecular Weight193.01 g/mol
Exact Mass193.10
IUPAC Name—
SMILES[B]NC(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C8H12BN3O2/c1-8(2,3)5-4-6(12-14-5)10-7(13)11-9/h4H,1-3H3,(H2,10,11,12,13)
InChIKeyIBAHLBUTLMPSHE-UHFFFAOYSA-N
XLogP1.18
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 58990227?
The IUPAC name of CID 58990227 (CID 58990227) is not available.
What is the SMILES notation for CID 58990227?
The canonical SMILES for CID 58990227 is [B]NC(=O)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of CID 58990227?
The InChIKey is IBAHLBUTLMPSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BN3O2/c1-8(2,3)5-4-6(12-14-5)10-7(13)11-9/h4H,1-3H3,(H2,10,11,12,13).
What are the key properties of CID 58990227?
CID 58990227 has a molecular weight of 193.01 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58990227 is sourced from PubChem (CID 58990227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).