CID 178158954

C8H9BN2O — CID 178158954

IUPAC—
SMILES[B]N1CC(=C)/C(=N\C=C/C)C1=O
InChIInChI=1S/C8H9BN2O/c1-3-4-10-7-6(2)5-11(9)8(7)12/h3-4H,2,5H2,1H3/b4-3-,10-7+
InChIKeyONMOZZWIRSYMTC-HQGAUJLMSA-N
MW159.99 g/mol
LogP0.44
Rot. Bonds1

About CID 178158954

CID 178158954 (PubChem CID 178158954) has the molecular formula C8H9BN2O and a molecular weight of 159.99 g/mol.

Molecular Properties

Compound NameCID 178158954
PubChem CID178158954
Molecular FormulaC8H9BN2O
Molecular Weight159.99 g/mol
Exact Mass160.08
IUPAC Name—
SMILES[B]N1CC(=C)/C(=N\C=C/C)C1=O
InChIInChI=1S/C8H9BN2O/c1-3-4-10-7-6(2)5-11(9)8(7)12/h3-4H,2,5H2,1H3/b4-3-,10-7+
InChIKeyONMOZZWIRSYMTC-HQGAUJLMSA-N
XLogP0.44
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.99
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178158954?
The IUPAC name of CID 178158954 (CID 178158954) is not available.
What is the SMILES notation for CID 178158954?
The canonical SMILES for CID 178158954 is [B]N1CC(=C)/C(=N\C=C/C)C1=O.
What is the InChIKey of CID 178158954?
The InChIKey is ONMOZZWIRSYMTC-HQGAUJLMSA-N. The full InChI is InChI=1S/C8H9BN2O/c1-3-4-10-7-6(2)5-11(9)8(7)12/h3-4H,2,5H2,1H3/b4-3-,10-7+.
What are the key properties of CID 178158954?
CID 178158954 has a molecular weight of 159.99 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178158954 is sourced from PubChem (CID 178158954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).