CID 88581019

C8H9BN2O — CID 88581019

IUPAC—
SMILES[B]c1cnc(C(=C)OCC)cn1
InChIInChI=1S/C8H9BN2O/c1-3-12-6(2)7-4-11-8(9)5-10-7/h4-5H,2-3H2,1H3
InChIKeySRKCLOQFHTTYRW-UHFFFAOYSA-N
MW159.99 g/mol
LogP0.28
Rot. Bonds3

About CID 88581019

CID 88581019 (PubChem CID 88581019) has the molecular formula C8H9BN2O and a molecular weight of 159.99 g/mol.

Molecular Properties

Compound NameCID 88581019
PubChem CID88581019
Molecular FormulaC8H9BN2O
Molecular Weight159.99 g/mol
Exact Mass160.08
IUPAC Name—
SMILES[B]c1cnc(C(=C)OCC)cn1
InChIInChI=1S/C8H9BN2O/c1-3-12-6(2)7-4-11-8(9)5-10-7/h4-5H,2-3H2,1H3
InChIKeySRKCLOQFHTTYRW-UHFFFAOYSA-N
XLogP0.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.99
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 88581019 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88581019?
The IUPAC name of CID 88581019 (CID 88581019) is not available.
What is the SMILES notation for CID 88581019?
The canonical SMILES for CID 88581019 is [B]c1cnc(C(=C)OCC)cn1.
What is the InChIKey of CID 88581019?
The InChIKey is SRKCLOQFHTTYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O/c1-3-12-6(2)7-4-11-8(9)5-10-7/h4-5H,2-3H2,1H3.
What are the key properties of CID 88581019?
CID 88581019 has a molecular weight of 159.99 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88581019 is sourced from PubChem (CID 88581019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).