CID 87886095

C18H16AsN2O2 — CID 87886095

IUPAC—
SMILESC=CCc1c(O)c(OC)cc2ncnc([As]c3ccccc3)c12
InChIInChI=1S/C18H16AsN2O2/c1-3-7-13-16-14(10-15(23-2)17(13)22)20-11-21-18(16)19-12-8-5-4-6-9-12/h3-6,8-11,22H,1,7H2,2H3
InChIKeyNFTNGTTTXUBWHR-UHFFFAOYSA-N
MW367.26 g/mol
LogP1.73
Rot. Bonds5

About CID 87886095

CID 87886095 (PubChem CID 87886095) has the molecular formula C18H16AsN2O2 and a molecular weight of 367.26 g/mol.

Molecular Properties

Compound NameCID 87886095
PubChem CID87886095
Molecular FormulaC18H16AsN2O2
Molecular Weight367.26 g/mol
Exact Mass367.04
IUPAC Name—
SMILESC=CCc1c(O)c(OC)cc2ncnc([As]c3ccccc3)c12
InChIInChI=1S/C18H16AsN2O2/c1-3-7-13-16-14(10-15(23-2)17(13)22)20-11-21-18(16)19-12-8-5-4-6-9-12/h3-6,8-11,22H,1,7H2,2H3
InChIKeyNFTNGTTTXUBWHR-UHFFFAOYSA-N
XLogP1.73
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87886095?
The IUPAC name of CID 87886095 (CID 87886095) is not available.
What is the SMILES notation for CID 87886095?
The canonical SMILES for CID 87886095 is C=CCc1c(O)c(OC)cc2ncnc([As]c3ccccc3)c12.
What is the InChIKey of CID 87886095?
The InChIKey is NFTNGTTTXUBWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16AsN2O2/c1-3-7-13-16-14(10-15(23-2)17(13)22)20-11-21-18(16)19-12-8-5-4-6-9-12/h3-6,8-11,22H,1,7H2,2H3.
What are the key properties of CID 87886095?
CID 87886095 has a molecular weight of 367.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87886095 is sourced from PubChem (CID 87886095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).