CID 170581647

C15H12BIN3O- — CID 170581647

IUPAC—
SMILES[B][I-]c1cc2nnc(-c3ccccc3O)cc2n1C1CC1
InChIInChI=1S/C15H12BIN3O/c16-17-15-8-12-13(20(15)9-5-6-9)7-11(18-19-12)10-3-1-2-4-14(10)21/h1-4,7-9,21H,5-6H2/q-1
InChIKeySKQNHHGISDFIAX-UHFFFAOYSA-N
MW388.00 g/mol
LogP-0.52
Rot. Bonds3

About CID 170581647

CID 170581647 (PubChem CID 170581647) has the molecular formula C15H12BIN3O- and a molecular weight of 388.00 g/mol.

Molecular Properties

Compound NameCID 170581647
PubChem CID170581647
Molecular FormulaC15H12BIN3O-
Molecular Weight388.00 g/mol
Exact Mass388.01
IUPAC Name—
SMILES[B][I-]c1cc2nnc(-c3ccccc3O)cc2n1C1CC1
InChIInChI=1S/C15H12BIN3O/c16-17-15-8-12-13(20(15)9-5-6-9)7-11(18-19-12)10-3-1-2-4-14(10)21/h1-4,7-9,21H,5-6H2/q-1
InChIKeySKQNHHGISDFIAX-UHFFFAOYSA-N
XLogP-0.52
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.00
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170581647?
The IUPAC name of CID 170581647 (CID 170581647) is not available.
What is the SMILES notation for CID 170581647?
The canonical SMILES for CID 170581647 is [B][I-]c1cc2nnc(-c3ccccc3O)cc2n1C1CC1.
What is the InChIKey of CID 170581647?
The InChIKey is SKQNHHGISDFIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BIN3O/c16-17-15-8-12-13(20(15)9-5-6-9)7-11(18-19-12)10-3-1-2-4-14(10)21/h1-4,7-9,21H,5-6H2/q-1.
What are the key properties of CID 170581647?
CID 170581647 has a molecular weight of 388.00 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170581647 is sourced from PubChem (CID 170581647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).