CID 89199341

C4H2BBrN2O — CID 89199341

IUPAC—
SMILES[B]c1c(Br)cn[nH]c1=O
InChIInChI=1S/C4H2BBrN2O/c5-3-2(6)1-7-8-4(3)9/h1H,(H,8,9)
InChIKeyIYRBVTQFHHYHFM-UHFFFAOYSA-N
MW184.79 g/mol
LogP-0.67
Rot. Bonds

About CID 89199341

CID 89199341 (PubChem CID 89199341) has the molecular formula C4H2BBrN2O and a molecular weight of 184.79 g/mol.

Molecular Properties

Compound NameCID 89199341
PubChem CID89199341
Molecular FormulaC4H2BBrN2O
Molecular Weight184.79 g/mol
Exact Mass183.94
IUPAC Name—
SMILES[B]c1c(Br)cn[nH]c1=O
InChIInChI=1S/C4H2BBrN2O/c5-3-2(6)1-7-8-4(3)9/h1H,(H,8,9)
InChIKeyIYRBVTQFHHYHFM-UHFFFAOYSA-N
XLogP-0.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.79
LogP ≤ 5-0.67
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 89199341?
The IUPAC name of CID 89199341 (CID 89199341) is not available.
What is the SMILES notation for CID 89199341?
The canonical SMILES for CID 89199341 is [B]c1c(Br)cn[nH]c1=O.
What is the InChIKey of CID 89199341?
The InChIKey is IYRBVTQFHHYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BBrN2O/c5-3-2(6)1-7-8-4(3)9/h1H,(H,8,9).
What are the key properties of CID 89199341?
CID 89199341 has a molecular weight of 184.79 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89199341 is sourced from PubChem (CID 89199341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).