CID 157418456

C12H9BBr4N2NaO2 — CID 157418456

IUPAC—
SMILESO=Cc1c(Br)cncc1Br.OCc1c(Br)cncc1Br.[B].[H-].[Na+]
InChIInChI=1S/C6H5Br2NO.C6H3Br2NO.B.Na.H/c2*7-5-1-9-2-6(8)4(5)3-10;;;/h1-2,10H,3H2;1-3H;;;/q;;;+1;-1
InChIKeyOHLKQVMKFJIPAJ-UHFFFAOYSA-N
MW566.63 g/mol
LogP1.25
Rot. Bonds2

About CID 157418456

CID 157418456 (PubChem CID 157418456) has the molecular formula C12H9BBr4N2NaO2 and a molecular weight of 566.63 g/mol.

Molecular Properties

Compound NameCID 157418456
PubChem CID157418456
Molecular FormulaC12H9BBr4N2NaO2
Molecular Weight566.63 g/mol
Exact Mass562.74
IUPAC Name—
SMILESO=Cc1c(Br)cncc1Br.OCc1c(Br)cncc1Br.[B].[H-].[Na+]
InChIInChI=1S/C6H5Br2NO.C6H3Br2NO.B.Na.H/c2*7-5-1-9-2-6(8)4(5)3-10;;;/h1-2,10H,3H2;1-3H;;;/q;;;+1;-1
InChIKeyOHLKQVMKFJIPAJ-UHFFFAOYSA-N
XLogP1.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 157418456?
The IUPAC name of CID 157418456 (CID 157418456) is not available.
What is the SMILES notation for CID 157418456?
The canonical SMILES for CID 157418456 is O=Cc1c(Br)cncc1Br.OCc1c(Br)cncc1Br.[B].[H-].[Na+].
What is the InChIKey of CID 157418456?
The InChIKey is OHLKQVMKFJIPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO.C6H3Br2NO.B.Na.H/c2*7-5-1-9-2-6(8)4(5)3-10;;;/h1-2,10H,3H2;1-3H;;;/q;;;+1;-1.
What are the key properties of CID 157418456?
CID 157418456 has a molecular weight of 566.63 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157418456 is sourced from PubChem (CID 157418456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).