CID 87977007

C13H9AsCl3N3O — CID 87977007

IUPAC—
SMILESCOc1ccc(/C=C/c2nc([As])nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H9AsCl3N3O/c1-21-9-5-2-8(3-6-9)4-7-10-18-11(13(15,16)17)20-12(14)19-10/h2-7H,1H3/b7-4+
InChIKeyLTVTYVKMDRULDN-QPJJXVBHSA-N
MW404.52 g/mol
LogP2.67
Rot. Bonds3

About CID 87977007

CID 87977007 (PubChem CID 87977007) has the molecular formula C13H9AsCl3N3O and a molecular weight of 404.52 g/mol.

Molecular Properties

Compound NameCID 87977007
PubChem CID87977007
Molecular FormulaC13H9AsCl3N3O
Molecular Weight404.52 g/mol
Exact Mass402.90
IUPAC Name—
SMILESCOc1ccc(/C=C/c2nc([As])nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H9AsCl3N3O/c1-21-9-5-2-8(3-6-9)4-7-10-18-11(13(15,16)17)20-12(14)19-10/h2-7H,1H3/b7-4+
InChIKeyLTVTYVKMDRULDN-QPJJXVBHSA-N
XLogP2.67
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 92855713
(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate
CID 157179763
2-[2-(4-ethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 162222354
2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine;2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine
CID 159143581
2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 54162086
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol
CID 154131642
2,4-bis(chloromethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,5-triazine
CID 68718360
[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol
CID 58454529
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine
CID 92532273
1,2-dichloro-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 122615244

Frequently Asked Questions

What is the IUPAC name of CID 87977007?
The IUPAC name of CID 87977007 (CID 87977007) is not available.
What is the SMILES notation for CID 87977007?
The canonical SMILES for CID 87977007 is COc1ccc(/C=C/c2nc([As])nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of CID 87977007?
The InChIKey is LTVTYVKMDRULDN-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H9AsCl3N3O/c1-21-9-5-2-8(3-6-9)4-7-10-18-11(13(15,16)17)20-12(14)19-10/h2-7H,1H3/b7-4+.
What are the key properties of CID 87977007?
CID 87977007 has a molecular weight of 404.52 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87977007 is sourced from PubChem (CID 87977007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).