CID 170979529

C9H15BN2O — CID 170979529

IUPAC—
SMILESCC.[B]c1c(CC)cnn(C)c1=O
InChIInChI=1S/C7H9BN2O.C2H6/c1-3-5-4-9-10(2)7(11)6(5)8;1-2/h4H,3H2,1-2H3;1-2H3
InChIKeyOKXTUDVDYMBRHW-UHFFFAOYSA-N
MW178.04 g/mol
LogP0.16
Rot. Bonds1

About CID 170979529

CID 170979529 (PubChem CID 170979529) has the molecular formula C9H15BN2O and a molecular weight of 178.04 g/mol.

Molecular Properties

Compound NameCID 170979529
PubChem CID170979529
Molecular FormulaC9H15BN2O
Molecular Weight178.04 g/mol
Exact Mass178.13
IUPAC Name—
SMILESCC.[B]c1c(CC)cnn(C)c1=O
InChIInChI=1S/C7H9BN2O.C2H6/c1-3-5-4-9-10(2)7(11)6(5)8;1-2/h4H,3H2,1-2H3;1-2H3
InChIKeyOKXTUDVDYMBRHW-UHFFFAOYSA-N
XLogP0.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.04
LogP ≤ 50.16
H-Bond Donors ≤ 50
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 170979529?
The IUPAC name of CID 170979529 (CID 170979529) is not available.
What is the SMILES notation for CID 170979529?
The canonical SMILES for CID 170979529 is CC.[B]c1c(CC)cnn(C)c1=O.
What is the InChIKey of CID 170979529?
The InChIKey is OKXTUDVDYMBRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O.C2H6/c1-3-5-4-9-10(2)7(11)6(5)8;1-2/h4H,3H2,1-2H3;1-2H3.
What are the key properties of CID 170979529?
CID 170979529 has a molecular weight of 178.04 g/mol, XLogP of 0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170979529 is sourced from PubChem (CID 170979529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).