CID 154556068

C5H8BN3 — CID 154556068

IUPAC—
SMILES[B]c1c(C)nn(C)c1N
InChIInChI=1S/C5H8BN3/c1-3-4(6)5(7)9(2)8-3/h7H2,1-2H3
InChIKeyPRTDWDXCXJUJSN-UHFFFAOYSA-N
MW120.95 g/mol
LogP-0.90
Rot. Bonds

About CID 154556068

CID 154556068 (PubChem CID 154556068) has the molecular formula C5H8BN3 and a molecular weight of 120.95 g/mol.

Molecular Properties

Compound NameCID 154556068
PubChem CID154556068
Molecular FormulaC5H8BN3
Molecular Weight120.95 g/mol
Exact Mass121.08
IUPAC Name—
SMILES[B]c1c(C)nn(C)c1N
InChIInChI=1S/C5H8BN3/c1-3-4(6)5(7)9(2)8-3/h7H2,1-2H3
InChIKeyPRTDWDXCXJUJSN-UHFFFAOYSA-N
XLogP-0.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.95
LogP ≤ 5-0.90
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 154556068?
The IUPAC name of CID 154556068 (CID 154556068) is not available.
What is the SMILES notation for CID 154556068?
The canonical SMILES for CID 154556068 is [B]c1c(C)nn(C)c1N.
What is the InChIKey of CID 154556068?
The InChIKey is PRTDWDXCXJUJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN3/c1-3-4(6)5(7)9(2)8-3/h7H2,1-2H3.
What are the key properties of CID 154556068?
CID 154556068 has a molecular weight of 120.95 g/mol, XLogP of -0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154556068 is sourced from PubChem (CID 154556068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).