CID 23527755

C4H4BN — CID 23527755

IUPAC—
SMILES[B]C1=NC=CC1
InChIInChI=1S/C4H4BN/c5-4-2-1-3-6-4/h1,3H,2H2
InChIKeyPPYIAKSWECOOAL-UHFFFAOYSA-N
MW76.89 g/mol
LogP0.47
Rot. Bonds

About CID 23527755

CID 23527755 (PubChem CID 23527755) has the molecular formula C4H4BN and a molecular weight of 76.89 g/mol.

Molecular Properties

Compound NameCID 23527755
PubChem CID23527755
Molecular FormulaC4H4BN
Molecular Weight76.89 g/mol
Exact Mass77.04
IUPAC Name—
SMILES[B]C1=NC=CC1
InChIInChI=1S/C4H4BN/c5-4-2-1-3-6-4/h1,3H,2H2
InChIKeyPPYIAKSWECOOAL-UHFFFAOYSA-N
XLogP0.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.89
LogP ≤ 50.47
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 23527755?
The IUPAC name of CID 23527755 (CID 23527755) is not available.
What is the SMILES notation for CID 23527755?
The canonical SMILES for CID 23527755 is [B]C1=NC=CC1.
What is the InChIKey of CID 23527755?
The InChIKey is PPYIAKSWECOOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BN/c5-4-2-1-3-6-4/h1,3H,2H2.
What are the key properties of CID 23527755?
CID 23527755 has a molecular weight of 76.89 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23527755 is sourced from PubChem (CID 23527755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).