CID 162267030

C4H6BN+ — CID 162267030

IUPAC—
SMILESC=CC=[N+]=C.[B]
InChIInChI=1S/C4H6N.B/c1-3-4-5-2;/h3-4H,1-2H2;/q+1;
InChIKeyPGIXPCAFAQKXJV-UHFFFAOYSA-N
MW78.91 g/mol
LogP-0.37
Rot. Bonds1

About CID 162267030

CID 162267030 (PubChem CID 162267030) has the molecular formula C4H6BN+ and a molecular weight of 78.91 g/mol.

Molecular Properties

Compound NameCID 162267030
PubChem CID162267030
Molecular FormulaC4H6BN+
Molecular Weight78.91 g/mol
Exact Mass79.06
IUPAC Name—
SMILESC=CC=[N+]=C.[B]
InChIInChI=1S/C4H6N.B/c1-3-4-5-2;/h3-4H,1-2H2;/q+1;
InChIKeyPGIXPCAFAQKXJV-UHFFFAOYSA-N
XLogP-0.37
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50078.91
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162267030?
The IUPAC name of CID 162267030 (CID 162267030) is not available.
What is the SMILES notation for CID 162267030?
The canonical SMILES for CID 162267030 is C=CC=[N+]=C.[B].
What is the InChIKey of CID 162267030?
The InChIKey is PGIXPCAFAQKXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N.B/c1-3-4-5-2;/h3-4H,1-2H2;/q+1;.
What are the key properties of CID 162267030?
CID 162267030 has a molecular weight of 78.91 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162267030 is sourced from PubChem (CID 162267030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).