CID 147213076

C6HBBrN3O2S — CID 147213076

IUPAC—
SMILES[B]c1c([N+](=O)[O-])cc(Br)c2nsnc12
InChIInChI=1S/C6HBBrN3O2S/c7-4-3(11(12)13)1-2(8)5-6(4)10-14-9-5/h1H
InChIKeyOEMDDLFQUNQYSN-UHFFFAOYSA-N
MW269.88 g/mol
LogP1.16
Rot. Bonds1

About CID 147213076

CID 147213076 (PubChem CID 147213076) has the molecular formula C6HBBrN3O2S and a molecular weight of 269.88 g/mol.

Molecular Properties

Compound NameCID 147213076
PubChem CID147213076
Molecular FormulaC6HBBrN3O2S
Molecular Weight269.88 g/mol
Exact Mass268.91
IUPAC Name—
SMILES[B]c1c([N+](=O)[O-])cc(Br)c2nsnc12
InChIInChI=1S/C6HBBrN3O2S/c7-4-3(11(12)13)1-2(8)5-6(4)10-14-9-5/h1H
InChIKeyOEMDDLFQUNQYSN-UHFFFAOYSA-N
XLogP1.16
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.88
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 147213076?
The IUPAC name of CID 147213076 (CID 147213076) is not available.
What is the SMILES notation for CID 147213076?
The canonical SMILES for CID 147213076 is [B]c1c([N+](=O)[O-])cc(Br)c2nsnc12.
What is the InChIKey of CID 147213076?
The InChIKey is OEMDDLFQUNQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBBrN3O2S/c7-4-3(11(12)13)1-2(8)5-6(4)10-14-9-5/h1H.
What are the key properties of CID 147213076?
CID 147213076 has a molecular weight of 269.88 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147213076 is sourced from PubChem (CID 147213076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).