CID 159860777

C8H11NO2Sn — CID 159860777

IUPAC—
SMILESNCCc1ccc(O)c(O)c1.[Sn]
InChIInChI=1S/C8H11NO2.Sn/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;
InChIKeyNRCOPALBYNEGSZ-UHFFFAOYSA-N
MW271.89 g/mol
LogP0.22
Rot. Bonds2

About CID 159860777

CID 159860777 (PubChem CID 159860777) has the molecular formula C8H11NO2Sn and a molecular weight of 271.89 g/mol.

Molecular Properties

Compound NameCID 159860777
PubChem CID159860777
Molecular FormulaC8H11NO2Sn
Molecular Weight271.89 g/mol
Exact Mass272.98
IUPAC Name—
SMILESNCCc1ccc(O)c(O)c1.[Sn]
InChIInChI=1S/C8H11NO2.Sn/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;
InChIKeyNRCOPALBYNEGSZ-UHFFFAOYSA-N
XLogP0.22
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.89
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159860777?
The IUPAC name of CID 159860777 (CID 159860777) is not available.
What is the SMILES notation for CID 159860777?
The canonical SMILES for CID 159860777 is NCCc1ccc(O)c(O)c1.[Sn].
What is the InChIKey of CID 159860777?
The InChIKey is NRCOPALBYNEGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.Sn/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;.
What are the key properties of CID 159860777?
CID 159860777 has a molecular weight of 271.89 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159860777 is sourced from PubChem (CID 159860777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).