CID 89035932

C5H4BBrN2 — CID 89035932

IUPAC—
SMILES[B]c1nc(Br)ccc1N
InChIInChI=1S/C5H4BBrN2/c6-5-3(8)1-2-4(7)9-5/h1-2H,8H2
InChIKeyRYAPKQWDXCJUAN-UHFFFAOYSA-N
MW182.82 g/mol
LogP0.22
Rot. Bonds

About CID 89035932

CID 89035932 (PubChem CID 89035932) has the molecular formula C5H4BBrN2 and a molecular weight of 182.82 g/mol.

Molecular Properties

Compound NameCID 89035932
PubChem CID89035932
Molecular FormulaC5H4BBrN2
Molecular Weight182.82 g/mol
Exact Mass181.97
IUPAC Name—
SMILES[B]c1nc(Br)ccc1N
InChIInChI=1S/C5H4BBrN2/c6-5-3(8)1-2-4(7)9-5/h1-2H,8H2
InChIKeyRYAPKQWDXCJUAN-UHFFFAOYSA-N
XLogP0.22
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.82
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89035932?
The IUPAC name of CID 89035932 (CID 89035932) is not available.
What is the SMILES notation for CID 89035932?
The canonical SMILES for CID 89035932 is [B]c1nc(Br)ccc1N.
What is the InChIKey of CID 89035932?
The InChIKey is RYAPKQWDXCJUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BBrN2/c6-5-3(8)1-2-4(7)9-5/h1-2H,8H2.
What are the key properties of CID 89035932?
CID 89035932 has a molecular weight of 182.82 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 89035932 is sourced from PubChem (CID 89035932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).