CID 177018716

C12H11BNOSU — CID 177018716

IUPAC—
SMILESC[B]C(=O)c1c(C)nsc1-c1ccccc1.[U]
InChIInChI=1S/C12H11BNOS.U/c1-8-10(12(15)13-2)11(16-14-8)9-6-4-3-5-7-9;/h3-7H,1-2H3;
InChIKeyBKYXQNUNCOIAJI-UHFFFAOYSA-N
MW466.13 g/mol
LogP3.01
Rot. Bonds3

About CID 177018716

CID 177018716 (PubChem CID 177018716) has the molecular formula C12H11BNOSU and a molecular weight of 466.13 g/mol.

Molecular Properties

Compound NameCID 177018716
PubChem CID177018716
Molecular FormulaC12H11BNOSU
Molecular Weight466.13 g/mol
Exact Mass466.12
IUPAC Name—
SMILESC[B]C(=O)c1c(C)nsc1-c1ccccc1.[U]
InChIInChI=1S/C12H11BNOS.U/c1-8-10(12(15)13-2)11(16-14-8)9-6-4-3-5-7-9;/h3-7H,1-2H3;
InChIKeyBKYXQNUNCOIAJI-UHFFFAOYSA-N
XLogP3.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177018716?
The IUPAC name of CID 177018716 (CID 177018716) is not available.
What is the SMILES notation for CID 177018716?
The canonical SMILES for CID 177018716 is C[B]C(=O)c1c(C)nsc1-c1ccccc1.[U].
What is the InChIKey of CID 177018716?
The InChIKey is BKYXQNUNCOIAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BNOS.U/c1-8-10(12(15)13-2)11(16-14-8)9-6-4-3-5-7-9;/h3-7H,1-2H3;.
What are the key properties of CID 177018716?
CID 177018716 has a molecular weight of 466.13 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177018716 is sourced from PubChem (CID 177018716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).