CID 89197894

C11H14BN5O — CID 89197894

IUPAC—
SMILES[B]c1cn2cc(CN)nc2c(N2CCOCC2)n1
InChIInChI=1S/C11H14BN5O/c12-9-7-17-6-8(5-13)14-10(17)11(15-9)16-1-3-18-4-2-16/h6-7H,1-5,13H2
InChIKeyIPBALHUISAHRKX-UHFFFAOYSA-N
MW243.08 g/mol
LogP-1.18
Rot. Bonds2

About CID 89197894

CID 89197894 (PubChem CID 89197894) has the molecular formula C11H14BN5O and a molecular weight of 243.08 g/mol.

Molecular Properties

Compound NameCID 89197894
PubChem CID89197894
Molecular FormulaC11H14BN5O
Molecular Weight243.08 g/mol
Exact Mass243.13
IUPAC Name—
SMILES[B]c1cn2cc(CN)nc2c(N2CCOCC2)n1
InChIInChI=1S/C11H14BN5O/c12-9-7-17-6-8(5-13)14-10(17)11(15-9)16-1-3-18-4-2-16/h6-7H,1-5,13H2
InChIKeyIPBALHUISAHRKX-UHFFFAOYSA-N
XLogP-1.18
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
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 89197894?
The IUPAC name of CID 89197894 (CID 89197894) is not available.
What is the SMILES notation for CID 89197894?
The canonical SMILES for CID 89197894 is [B]c1cn2cc(CN)nc2c(N2CCOCC2)n1.
What is the InChIKey of CID 89197894?
The InChIKey is IPBALHUISAHRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BN5O/c12-9-7-17-6-8(5-13)14-10(17)11(15-9)16-1-3-18-4-2-16/h6-7H,1-5,13H2.
What are the key properties of CID 89197894?
CID 89197894 has a molecular weight of 243.08 g/mol, XLogP of -1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89197894 is sourced from PubChem (CID 89197894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).