CID 140845357

C5H6BN — CID 140845357

IUPAC—
SMILES[B]C1=CCCC=N1
InChIInChI=1S/C5H6BN/c6-5-3-1-2-4-7-5/h3-4H,1-2H2
InChIKeyDJZNJGNRXUMZPA-UHFFFAOYSA-N
MW90.92 g/mol
LogP0.86
Rot. Bonds

About CID 140845357

CID 140845357 (PubChem CID 140845357) has the molecular formula C5H6BN and a molecular weight of 90.92 g/mol.

Molecular Properties

Compound NameCID 140845357
PubChem CID140845357
Molecular FormulaC5H6BN
Molecular Weight90.92 g/mol
Exact Mass91.06
IUPAC Name—
SMILES[B]C1=CCCC=N1
InChIInChI=1S/C5H6BN/c6-5-3-1-2-4-7-5/h3-4H,1-2H2
InChIKeyDJZNJGNRXUMZPA-UHFFFAOYSA-N
XLogP0.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.92
LogP ≤ 50.86
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 140845357?
The IUPAC name of CID 140845357 (CID 140845357) is not available.
What is the SMILES notation for CID 140845357?
The canonical SMILES for CID 140845357 is [B]C1=CCCC=N1.
What is the InChIKey of CID 140845357?
The InChIKey is DJZNJGNRXUMZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BN/c6-5-3-1-2-4-7-5/h3-4H,1-2H2.
What are the key properties of CID 140845357?
CID 140845357 has a molecular weight of 90.92 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140845357 is sourced from PubChem (CID 140845357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).