CID 163671973

C8H6BIN2O5- — CID 163671973

IUPAC—
SMILESO=C1C=CC(=O)N1[B][I-]ON1C(=O)CCC1=O
InChIInChI=1S/C8H6BIN2O5/c13-5-1-2-6(14)11(5)9-10-17-12-7(15)3-4-8(12)16/h1-2H,3-4H2/q-1
InChIKeyQQJUXEHIVUOQKH-UHFFFAOYSA-N
MW347.86 g/mol
LogP-4.47
Rot. Bonds4

About CID 163671973

CID 163671973 (PubChem CID 163671973) has the molecular formula C8H6BIN2O5- and a molecular weight of 347.86 g/mol.

Molecular Properties

Compound NameCID 163671973
PubChem CID163671973
Molecular FormulaC8H6BIN2O5-
Molecular Weight347.86 g/mol
Exact Mass347.94
IUPAC Name—
SMILESO=C1C=CC(=O)N1[B][I-]ON1C(=O)CCC1=O
InChIInChI=1S/C8H6BIN2O5/c13-5-1-2-6(14)11(5)9-10-17-12-7(15)3-4-8(12)16/h1-2H,3-4H2/q-1
InChIKeyQQJUXEHIVUOQKH-UHFFFAOYSA-N
XLogP-4.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 5-4.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163671973?
The IUPAC name of CID 163671973 (CID 163671973) is not available.
What is the SMILES notation for CID 163671973?
The canonical SMILES for CID 163671973 is O=C1C=CC(=O)N1[B][I-]ON1C(=O)CCC1=O.
What is the InChIKey of CID 163671973?
The InChIKey is QQJUXEHIVUOQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BIN2O5/c13-5-1-2-6(14)11(5)9-10-17-12-7(15)3-4-8(12)16/h1-2H,3-4H2/q-1.
What are the key properties of CID 163671973?
CID 163671973 has a molecular weight of 347.86 g/mol, XLogP of -4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163671973 is sourced from PubChem (CID 163671973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).