CID 163431053

C5H7BN2 — CID 163431053

IUPAC—
SMILES[B]C1C=NC(N)=CC1
InChIInChI=1S/C5H7BN2/c6-4-1-2-5(7)8-3-4/h2-4H,1,7H2
InChIKeyPLNDVHOUFGSOGB-UHFFFAOYSA-N
MW105.94 g/mol
LogP0.22
Rot. Bonds

About CID 163431053

CID 163431053 (PubChem CID 163431053) has the molecular formula C5H7BN2 and a molecular weight of 105.94 g/mol.

Molecular Properties

Compound NameCID 163431053
PubChem CID163431053
Molecular FormulaC5H7BN2
Molecular Weight105.94 g/mol
Exact Mass106.07
IUPAC Name—
SMILES[B]C1C=NC(N)=CC1
InChIInChI=1S/C5H7BN2/c6-4-1-2-5(7)8-3-4/h2-4H,1,7H2
InChIKeyPLNDVHOUFGSOGB-UHFFFAOYSA-N
XLogP0.22
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.94
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 163431053?
The IUPAC name of CID 163431053 (CID 163431053) is not available.
What is the SMILES notation for CID 163431053?
The canonical SMILES for CID 163431053 is [B]C1C=NC(N)=CC1.
What is the InChIKey of CID 163431053?
The InChIKey is PLNDVHOUFGSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN2/c6-4-1-2-5(7)8-3-4/h2-4H,1,7H2.
What are the key properties of CID 163431053?
CID 163431053 has a molecular weight of 105.94 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163431053 is sourced from PubChem (CID 163431053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).