CID 163737172

C8H11BN2O — CID 163737172

IUPAC—
SMILES[B]CCC(O)c1nccnc1C
InChIInChI=1S/C8H11BN2O/c1-6-8(7(12)2-3-9)11-5-4-10-6/h4-5,7,12H,2-3H2,1H3
InChIKeyRHUHPYIZQKVJIC-UHFFFAOYSA-N
MW162.00 g/mol
LogP0.80
Rot. Bonds3

About CID 163737172

CID 163737172 (PubChem CID 163737172) has the molecular formula C8H11BN2O and a molecular weight of 162.00 g/mol.

Molecular Properties

Compound NameCID 163737172
PubChem CID163737172
Molecular FormulaC8H11BN2O
Molecular Weight162.00 g/mol
Exact Mass162.10
IUPAC Name—
SMILES[B]CCC(O)c1nccnc1C
InChIInChI=1S/C8H11BN2O/c1-6-8(7(12)2-3-9)11-5-4-10-6/h4-5,7,12H,2-3H2,1H3
InChIKeyRHUHPYIZQKVJIC-UHFFFAOYSA-N
XLogP0.80
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 163737172?
The IUPAC name of CID 163737172 (CID 163737172) is not available.
What is the SMILES notation for CID 163737172?
The canonical SMILES for CID 163737172 is [B]CCC(O)c1nccnc1C.
What is the InChIKey of CID 163737172?
The InChIKey is RHUHPYIZQKVJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2O/c1-6-8(7(12)2-3-9)11-5-4-10-6/h4-5,7,12H,2-3H2,1H3.
What are the key properties of CID 163737172?
CID 163737172 has a molecular weight of 162.00 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163737172 is sourced from PubChem (CID 163737172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).