CID 89085478

C11H13BN4O — CID 89085478

IUPAC—
SMILES[B]c1cccc([C@]2(C)CC(=O)N(C)C(N)=N2)n1
InChIInChI=1S/C11H13BN4O/c1-11(7-4-3-5-8(12)14-7)6-9(17)16(2)10(13)15-11/h3-5H,6H2,1-2H3,(H2,13,15)/t11-/m0/s1
InChIKeyFEPXJNYSECYSEG-NSHDSACASA-N
MW228.06 g/mol
LogP-0.73
Rot. Bonds1

About CID 89085478

CID 89085478 (PubChem CID 89085478) has the molecular formula C11H13BN4O and a molecular weight of 228.06 g/mol.

Molecular Properties

Compound NameCID 89085478
PubChem CID89085478
Molecular FormulaC11H13BN4O
Molecular Weight228.06 g/mol
Exact Mass228.12
IUPAC Name—
SMILES[B]c1cccc([C@]2(C)CC(=O)N(C)C(N)=N2)n1
InChIInChI=1S/C11H13BN4O/c1-11(7-4-3-5-8(12)14-7)6-9(17)16(2)10(13)15-11/h3-5H,6H2,1-2H3,(H2,13,15)/t11-/m0/s1
InChIKeyFEPXJNYSECYSEG-NSHDSACASA-N
XLogP-0.73
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 89085478?
The IUPAC name of CID 89085478 (CID 89085478) is not available.
What is the SMILES notation for CID 89085478?
The canonical SMILES for CID 89085478 is [B]c1cccc([C@]2(C)CC(=O)N(C)C(N)=N2)n1.
What is the InChIKey of CID 89085478?
The InChIKey is FEPXJNYSECYSEG-NSHDSACASA-N. The full InChI is InChI=1S/C11H13BN4O/c1-11(7-4-3-5-8(12)14-7)6-9(17)16(2)10(13)15-11/h3-5H,6H2,1-2H3,(H2,13,15)/t11-/m0/s1.
What are the key properties of CID 89085478?
CID 89085478 has a molecular weight of 228.06 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89085478 is sourced from PubChem (CID 89085478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).