CID 87253799

C13H13AsN2 — CID 87253799

IUPAC—
SMILESNc1cccc(NCc2ccccc2[As])c1
InChIInChI=1S/C13H13AsN2/c14-13-7-2-1-4-10(13)9-16-12-6-3-5-11(15)8-12/h1-8,16H,9,15H2
InChIKeyCDRAOXZIPDQXJE-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.67
Rot. Bonds3

About CID 87253799

CID 87253799 (PubChem CID 87253799) has the molecular formula C13H13AsN2 and a molecular weight of 272.18 g/mol.

Molecular Properties

Compound NameCID 87253799
PubChem CID87253799
Molecular FormulaC13H13AsN2
Molecular Weight272.18 g/mol
Exact Mass272.03
IUPAC Name—
SMILESNc1cccc(NCc2ccccc2[As])c1
InChIInChI=1S/C13H13AsN2/c14-13-7-2-1-4-10(13)9-16-12-6-3-5-11(15)8-12/h1-8,16H,9,15H2
InChIKeyCDRAOXZIPDQXJE-UHFFFAOYSA-N
XLogP1.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87253799?
The IUPAC name of CID 87253799 (CID 87253799) is not available.
What is the SMILES notation for CID 87253799?
The canonical SMILES for CID 87253799 is Nc1cccc(NCc2ccccc2[As])c1.
What is the InChIKey of CID 87253799?
The InChIKey is CDRAOXZIPDQXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13AsN2/c14-13-7-2-1-4-10(13)9-16-12-6-3-5-11(15)8-12/h1-8,16H,9,15H2.
What are the key properties of CID 87253799?
CID 87253799 has a molecular weight of 272.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87253799 is sourced from PubChem (CID 87253799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).