CID 160713620

C10H7B2BrN2O4S2 — CID 160713620

IUPAC—
SMILES[B]c1sc(Br)nc1C(=O)OC.[B]c1scnc1C(=O)OC
InChIInChI=1S/C5H3BBrNO2S.C5H4BNO2S/c1-10-4(9)2-3(6)11-5(7)8-2;1-9-5(8)3-4(6)10-2-7-3/h1H3;2H,1H3
InChIKeyAQXQGUBLBRTWIF-UHFFFAOYSA-N
MW384.84 g/mol
LogP0.21
Rot. Bonds2

About CID 160713620

CID 160713620 (PubChem CID 160713620) has the molecular formula C10H7B2BrN2O4S2 and a molecular weight of 384.84 g/mol.

Molecular Properties

Compound NameCID 160713620
PubChem CID160713620
Molecular FormulaC10H7B2BrN2O4S2
Molecular Weight384.84 g/mol
Exact Mass383.92
IUPAC Name—
SMILES[B]c1sc(Br)nc1C(=O)OC.[B]c1scnc1C(=O)OC
InChIInChI=1S/C5H3BBrNO2S.C5H4BNO2S/c1-10-4(9)2-3(6)11-5(7)8-2;1-9-5(8)3-4(6)10-2-7-3/h1H3;2H,1H3
InChIKeyAQXQGUBLBRTWIF-UHFFFAOYSA-N
XLogP0.21
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 160713620?
The IUPAC name of CID 160713620 (CID 160713620) is not available.
What is the SMILES notation for CID 160713620?
The canonical SMILES for CID 160713620 is [B]c1sc(Br)nc1C(=O)OC.[B]c1scnc1C(=O)OC.
What is the InChIKey of CID 160713620?
The InChIKey is AQXQGUBLBRTWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BBrNO2S.C5H4BNO2S/c1-10-4(9)2-3(6)11-5(7)8-2;1-9-5(8)3-4(6)10-2-7-3/h1H3;2H,1H3.
What are the key properties of CID 160713620?
CID 160713620 has a molecular weight of 384.84 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160713620 is sourced from PubChem (CID 160713620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).