CID 89044266

C4HBBrNOS — CID 89044266

IUPAC—
SMILES[B]c1nc(Br)c(C=O)s1
InChIInChI=1S/C4HBBrNOS/c5-4-7-3(6)2(1-8)9-4/h1H
InChIKeyNMIVIOJMVPOVOT-UHFFFAOYSA-N
MW201.84 g/mol
LogP0.51
Rot. Bonds1

About CID 89044266

CID 89044266 (PubChem CID 89044266) has the molecular formula C4HBBrNOS and a molecular weight of 201.84 g/mol.

Molecular Properties

Compound NameCID 89044266
PubChem CID89044266
Molecular FormulaC4HBBrNOS
Molecular Weight201.84 g/mol
Exact Mass200.91
IUPAC Name—
SMILES[B]c1nc(Br)c(C=O)s1
InChIInChI=1S/C4HBBrNOS/c5-4-7-3(6)2(1-8)9-4/h1H
InChIKeyNMIVIOJMVPOVOT-UHFFFAOYSA-N
XLogP0.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.84
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89044266?
The IUPAC name of CID 89044266 (CID 89044266) is not available.
What is the SMILES notation for CID 89044266?
The canonical SMILES for CID 89044266 is [B]c1nc(Br)c(C=O)s1.
What is the InChIKey of CID 89044266?
The InChIKey is NMIVIOJMVPOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBBrNOS/c5-4-7-3(6)2(1-8)9-4/h1H.
What are the key properties of CID 89044266?
CID 89044266 has a molecular weight of 201.84 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89044266 is sourced from PubChem (CID 89044266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).