CID 159862944

C13H16Br2I2N6 — CID 159862944

IUPAC—
SMILESBrc1cnc2n[nH]c(I)c2c1.Cn1nc(I)c2cc(Br)cnc21.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C7H5BrIN3.C6H3BrIN3.4H2/c1-12-7-5(6(9)11-12)2-4(8)3-10-7;7-3-1-4-5(8)10-11-6(4)9-2-3;;;;/h2-3H,1H3;1-2H,(H,9,10,11);4*1H/i;;3*1+1D;1+1
InChIKeyNRJMKNWETWLVKZ-DBLCFSKISA-N
MW676.97 g/mol
LogP5.64
Rot. Bonds

About CID 159862944

CID 159862944 (PubChem CID 159862944) has the molecular formula C13H16Br2I2N6 and a molecular weight of 676.97 g/mol.

Molecular Properties

Compound NameCID 159862944
PubChem CID159862944
Molecular FormulaC13H16Br2I2N6
Molecular Weight676.97 g/mol
Exact Mass674.83
IUPAC Name—
SMILESBrc1cnc2n[nH]c(I)c2c1.Cn1nc(I)c2cc(Br)cnc21.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C7H5BrIN3.C6H3BrIN3.4H2/c1-12-7-5(6(9)11-12)2-4(8)3-10-7;7-3-1-4-5(8)10-11-6(4)9-2-3;;;;/h2-3H,1H3;1-2H,(H,9,10,11);4*1H/i;;3*1+1D;1+1
InChIKeyNRJMKNWETWLVKZ-DBLCFSKISA-N
XLogP5.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.97
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159862944?
The IUPAC name of CID 159862944 (CID 159862944) is not available.
What is the SMILES notation for CID 159862944?
The canonical SMILES for CID 159862944 is Brc1cnc2n[nH]c(I)c2c1.Cn1nc(I)c2cc(Br)cnc21.[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 159862944?
The InChIKey is NRJMKNWETWLVKZ-DBLCFSKISA-N. The full InChI is InChI=1S/C7H5BrIN3.C6H3BrIN3.4H2/c1-12-7-5(6(9)11-12)2-4(8)3-10-7;7-3-1-4-5(8)10-11-6(4)9-2-3;;;;/h2-3H,1H3;1-2H,(H,9,10,11);4*1H/i;;3*1+1D;1+1.
What are the key properties of CID 159862944?
CID 159862944 has a molecular weight of 676.97 g/mol, XLogP of 5.64, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159862944 is sourced from PubChem (CID 159862944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).