CID 87968844

C12H15AsN2O — CID 87968844

IUPAC—
SMILESCN1CCC(C(=O)c2ccccn2)CC1[As]
InChIInChI=1S/C12H15AsN2O/c1-15-7-5-9(8-11(15)13)12(16)10-4-2-3-6-14-10/h2-4,6,9,11H,5,7-8H2,1H3
InChIKeyMLWCZWWDHGLPBE-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.10
Rot. Bonds2

About CID 87968844

CID 87968844 (PubChem CID 87968844) has the molecular formula C12H15AsN2O and a molecular weight of 278.19 g/mol.

Molecular Properties

Compound NameCID 87968844
PubChem CID87968844
Molecular FormulaC12H15AsN2O
Molecular Weight278.19 g/mol
Exact Mass278.04
IUPAC Name—
SMILESCN1CCC(C(=O)c2ccccn2)CC1[As]
InChIInChI=1S/C12H15AsN2O/c1-15-7-5-9(8-11(15)13)12(16)10-4-2-3-6-14-10/h2-4,6,9,11H,5,7-8H2,1H3
InChIKeyMLWCZWWDHGLPBE-UHFFFAOYSA-N
XLogP1.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.10
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 87968844?
The IUPAC name of CID 87968844 (CID 87968844) is not available.
What is the SMILES notation for CID 87968844?
The canonical SMILES for CID 87968844 is CN1CCC(C(=O)c2ccccn2)CC1[As].
What is the InChIKey of CID 87968844?
The InChIKey is MLWCZWWDHGLPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15AsN2O/c1-15-7-5-9(8-11(15)13)12(16)10-4-2-3-6-14-10/h2-4,6,9,11H,5,7-8H2,1H3.
What are the key properties of CID 87968844?
CID 87968844 has a molecular weight of 278.19 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87968844 is sourced from PubChem (CID 87968844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).