CID 158639078

C16H14B2Br3N4O3 — CID 158639078

IUPAC—
SMILESBrc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2Br)c1.C[B]OOCB=O
InChIInChI=1S/C7H4Br2N2.C7H5BrN2.C2H5B2O3/c8-6-1-2-7-5(3-6)4-10-11(7)9;8-6-1-2-7-5(3-6)4-9-10-7;1-3-7-6-2-4-5/h1-4H;1-4H,(H,9,10);2H2,1H3
InChIKeyGVXWEXDHQUOREF-UHFFFAOYSA-N
MW571.65 g/mol
LogP4.89
Rot. Bonds4

About CID 158639078

CID 158639078 (PubChem CID 158639078) has the molecular formula C16H14B2Br3N4O3 and a molecular weight of 571.65 g/mol.

Molecular Properties

Compound NameCID 158639078
PubChem CID158639078
Molecular FormulaC16H14B2Br3N4O3
Molecular Weight571.65 g/mol
Exact Mass568.88
IUPAC Name—
SMILESBrc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2Br)c1.C[B]OOCB=O
InChIInChI=1S/C7H4Br2N2.C7H5BrN2.C2H5B2O3/c8-6-1-2-7-5(3-6)4-10-11(7)9;8-6-1-2-7-5(3-6)4-9-10-7;1-3-7-6-2-4-5/h1-4H;1-4H,(H,9,10);2H2,1H3
InChIKeyGVXWEXDHQUOREF-UHFFFAOYSA-N
XLogP4.89
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158639078?
The IUPAC name of CID 158639078 (CID 158639078) is not available.
What is the SMILES notation for CID 158639078?
The canonical SMILES for CID 158639078 is Brc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2Br)c1.C[B]OOCB=O.
What is the InChIKey of CID 158639078?
The InChIKey is GVXWEXDHQUOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2N2.C7H5BrN2.C2H5B2O3/c8-6-1-2-7-5(3-6)4-10-11(7)9;8-6-1-2-7-5(3-6)4-9-10-7;1-3-7-6-2-4-5/h1-4H;1-4H,(H,9,10);2H2,1H3.
What are the key properties of CID 158639078?
CID 158639078 has a molecular weight of 571.65 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158639078 is sourced from PubChem (CID 158639078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).