CID 89167024

C10H13BN2O — CID 89167024

IUPAC—
SMILES[B]N1CCC(c2ccc[nH]c2=O)CC1
InChIInChI=1S/C10H13BN2O/c11-13-6-3-8(4-7-13)9-2-1-5-12-10(9)14/h1-2,5,8H,3-4,6-7H2,(H,12,14)
InChIKeyDYJMYQPGNWEPLS-UHFFFAOYSA-N
MW188.04 g/mol
LogP0.64
Rot. Bonds1

About CID 89167024

CID 89167024 (PubChem CID 89167024) has the molecular formula C10H13BN2O and a molecular weight of 188.04 g/mol.

Molecular Properties

Compound NameCID 89167024
PubChem CID89167024
Molecular FormulaC10H13BN2O
Molecular Weight188.04 g/mol
Exact Mass188.11
IUPAC Name—
SMILES[B]N1CCC(c2ccc[nH]c2=O)CC1
InChIInChI=1S/C10H13BN2O/c11-13-6-3-8(4-7-13)9-2-1-5-12-10(9)14/h1-2,5,8H,3-4,6-7H2,(H,12,14)
InChIKeyDYJMYQPGNWEPLS-UHFFFAOYSA-N
XLogP0.64
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.04
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 89167024?
The IUPAC name of CID 89167024 (CID 89167024) is not available.
What is the SMILES notation for CID 89167024?
The canonical SMILES for CID 89167024 is [B]N1CCC(c2ccc[nH]c2=O)CC1.
What is the InChIKey of CID 89167024?
The InChIKey is DYJMYQPGNWEPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O/c11-13-6-3-8(4-7-13)9-2-1-5-12-10(9)14/h1-2,5,8H,3-4,6-7H2,(H,12,14).
What are the key properties of CID 89167024?
CID 89167024 has a molecular weight of 188.04 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89167024 is sourced from PubChem (CID 89167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).