CID 142819343

C4H7BN — CID 142819343

IUPAC—
SMILESCCC[B]C#N
InChIInChI=1S/C4H7BN/c1-2-3-5-4-6/h2-3H2,1H3
InChIKeyNWYQLMWUVWZKTO-UHFFFAOYSA-N
MW79.92 g/mol
LogP1.00
Rot. Bonds2

About CID 142819343

CID 142819343 (PubChem CID 142819343) has the molecular formula C4H7BN and a molecular weight of 79.92 g/mol.

Molecular Properties

Compound NameCID 142819343
PubChem CID142819343
Molecular FormulaC4H7BN
Molecular Weight79.92 g/mol
Exact Mass80.07
IUPAC Name—
SMILESCCC[B]C#N
InChIInChI=1S/C4H7BN/c1-2-3-5-4-6/h2-3H2,1H3
InChIKeyNWYQLMWUVWZKTO-UHFFFAOYSA-N
XLogP1.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.92
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 142819343?
The IUPAC name of CID 142819343 (CID 142819343) is not available.
What is the SMILES notation for CID 142819343?
The canonical SMILES for CID 142819343 is CCC[B]C#N.
What is the InChIKey of CID 142819343?
The InChIKey is NWYQLMWUVWZKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN/c1-2-3-5-4-6/h2-3H2,1H3.
What are the key properties of CID 142819343?
CID 142819343 has a molecular weight of 79.92 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142819343 is sourced from PubChem (CID 142819343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).