CID 159068879

C4H5BN — CID 159068879

IUPAC—
SMILESC1=CN=CC1.[B]
InChIInChI=1S/C4H5N.B/c1-2-4-5-3-1;/h1,3-4H,2H2;
InChIKeyWARAEKLDZAPGGR-UHFFFAOYSA-N
MW77.90 g/mol
LogP0.59
Rot. Bonds

About CID 159068879

CID 159068879 (PubChem CID 159068879) has the molecular formula C4H5BN and a molecular weight of 77.90 g/mol.

Molecular Properties

Compound NameCID 159068879
PubChem CID159068879
Molecular FormulaC4H5BN
Molecular Weight77.90 g/mol
Exact Mass78.05
IUPAC Name—
SMILESC1=CN=CC1.[B]
InChIInChI=1S/C4H5N.B/c1-2-4-5-3-1;/h1,3-4H,2H2;
InChIKeyWARAEKLDZAPGGR-UHFFFAOYSA-N
XLogP0.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.90
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 159068879?
The IUPAC name of CID 159068879 (CID 159068879) is not available.
What is the SMILES notation for CID 159068879?
The canonical SMILES for CID 159068879 is C1=CN=CC1.[B].
What is the InChIKey of CID 159068879?
The InChIKey is WARAEKLDZAPGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.B/c1-2-4-5-3-1;/h1,3-4H,2H2;.
What are the key properties of CID 159068879?
CID 159068879 has a molecular weight of 77.90 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159068879 is sourced from PubChem (CID 159068879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).