CID 140845361

C5H6BN — CID 140845361

IUPAC—
SMILES[B]C1=NC=CCC1
InChIInChI=1S/C5H6BN/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
InChIKeyUJYJQGFINFMKQY-UHFFFAOYSA-N
MW90.92 g/mol
LogP0.86
Rot. Bonds

About CID 140845361

CID 140845361 (PubChem CID 140845361) has the molecular formula C5H6BN and a molecular weight of 90.92 g/mol.

Molecular Properties

Compound NameCID 140845361
PubChem CID140845361
Molecular FormulaC5H6BN
Molecular Weight90.92 g/mol
Exact Mass91.06
IUPAC Name—
SMILES[B]C1=NC=CCC1
InChIInChI=1S/C5H6BN/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
InChIKeyUJYJQGFINFMKQY-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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Related Compounds

3,4-Dihydropyridine
CID 14550603
CID 89271901
CID 89271901
2,4-Difluoro-3,4-dihydropyridine
CID 144175289
2-Fluoro-3,4-dihydropyridine
CID 144625209
CID 23527755
CID 23527755
2,3-Dihydropyrrol-2-ide
CID 58066797
2,3-Dihydropyrrol-2-ylium
CID 58373898
2-Iodo-3,4-dihydropyridine
CID 70927776
CID 123378106
CID 123378106
CID 124036272
CID 124036272
CID 140845357
CID 140845357
Argon;3,4-dihydropyridine
CID 159396097

Frequently Asked Questions

What is the IUPAC name of CID 140845361?
The IUPAC name of CID 140845361 (CID 140845361) is not available.
What is the SMILES notation for CID 140845361?
The canonical SMILES for CID 140845361 is [B]C1=NC=CCC1.
What is the InChIKey of CID 140845361?
The InChIKey is UJYJQGFINFMKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BN/c6-5-3-1-2-4-7-5/h2,4H,1,3H2.
What are the key properties of CID 140845361?
CID 140845361 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 140845361 is sourced from PubChem (CID 140845361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).