CID 170581407

C16H14BIN3O- — CID 170581407

IUPAC—
SMILES[B][I-]c1cc2nnc(-c3ccccc3O)cc2n1C1CCC1
InChIInChI=1S/C16H14BIN3O/c17-18-16-9-13-14(21(16)10-4-3-5-10)8-12(19-20-13)11-6-1-2-7-15(11)22/h1-2,6-10,22H,3-5H2/q-1
InChIKeySWXHOAMGWFARDX-UHFFFAOYSA-N
MW402.02 g/mol
LogP-0.13
Rot. Bonds3

About CID 170581407

CID 170581407 (PubChem CID 170581407) has the molecular formula C16H14BIN3O- and a molecular weight of 402.02 g/mol.

Molecular Properties

Compound NameCID 170581407
PubChem CID170581407
Molecular FormulaC16H14BIN3O-
Molecular Weight402.02 g/mol
Exact Mass402.03
IUPAC Name—
SMILES[B][I-]c1cc2nnc(-c3ccccc3O)cc2n1C1CCC1
InChIInChI=1S/C16H14BIN3O/c17-18-16-9-13-14(21(16)10-4-3-5-10)8-12(19-20-13)11-6-1-2-7-15(11)22/h1-2,6-10,22H,3-5H2/q-1
InChIKeySWXHOAMGWFARDX-UHFFFAOYSA-N
XLogP-0.13
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.02
LogP ≤ 5-0.13
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 170581407?
The IUPAC name of CID 170581407 (CID 170581407) is not available.
What is the SMILES notation for CID 170581407?
The canonical SMILES for CID 170581407 is [B][I-]c1cc2nnc(-c3ccccc3O)cc2n1C1CCC1.
What is the InChIKey of CID 170581407?
The InChIKey is SWXHOAMGWFARDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BIN3O/c17-18-16-9-13-14(21(16)10-4-3-5-10)8-12(19-20-13)11-6-1-2-7-15(11)22/h1-2,6-10,22H,3-5H2/q-1.
What are the key properties of CID 170581407?
CID 170581407 has a molecular weight of 402.02 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170581407 is sourced from PubChem (CID 170581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).