CID 123731430

C9H14BN3O2 — CID 123731430

IUPAC—
SMILES[B]Nc1cc(C)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14BN3O2/c1-6-5-7(11-10)12-13(6)8(14)15-9(2,3)4/h5H,1-4H3,(H,11,12)
InChIKeyDLHVTFJQZFRONX-UHFFFAOYSA-N
MW207.04 g/mol
LogP1.47
Rot. Bonds1

About CID 123731430

CID 123731430 (PubChem CID 123731430) has the molecular formula C9H14BN3O2 and a molecular weight of 207.04 g/mol.

Molecular Properties

Compound NameCID 123731430
PubChem CID123731430
Molecular FormulaC9H14BN3O2
Molecular Weight207.04 g/mol
Exact Mass207.12
IUPAC Name—
SMILES[B]Nc1cc(C)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14BN3O2/c1-6-5-7(11-10)12-13(6)8(14)15-9(2,3)4/h5H,1-4H3,(H,11,12)
InChIKeyDLHVTFJQZFRONX-UHFFFAOYSA-N
XLogP1.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 123731430?
The IUPAC name of CID 123731430 (CID 123731430) is not available.
What is the SMILES notation for CID 123731430?
The canonical SMILES for CID 123731430 is [B]Nc1cc(C)n(C(=O)OC(C)(C)C)n1.
What is the InChIKey of CID 123731430?
The InChIKey is DLHVTFJQZFRONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN3O2/c1-6-5-7(11-10)12-13(6)8(14)15-9(2,3)4/h5H,1-4H3,(H,11,12).
What are the key properties of CID 123731430?
CID 123731430 has a molecular weight of 207.04 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123731430 is sourced from PubChem (CID 123731430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).