CID 87785111

C19H16AsBrN2O2 — CID 87785111

IUPAC—
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2ccc3c(c2)CCCO3)N=C1[As]
InChIInChI=1S/C19H16AsBrN2O2/c1-23-17(24)19(22-18(23)20,13-5-2-6-15(21)11-13)14-7-8-16-12(10-14)4-3-9-25-16/h2,5-8,10-11H,3-4,9H2,1H3
InChIKeyJKSNDZJMMSTEPG-UHFFFAOYSA-N
MW459.18 g/mol
LogP3.01
Rot. Bonds2

About CID 87785111

CID 87785111 (PubChem CID 87785111) has the molecular formula C19H16AsBrN2O2 and a molecular weight of 459.18 g/mol.

Molecular Properties

Compound NameCID 87785111
PubChem CID87785111
Molecular FormulaC19H16AsBrN2O2
Molecular Weight459.18 g/mol
Exact Mass457.96
IUPAC Name—
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2ccc3c(c2)CCCO3)N=C1[As]
InChIInChI=1S/C19H16AsBrN2O2/c1-23-17(24)19(22-18(23)20,13-5-2-6-15(21)11-13)14-7-8-16-12(10-14)4-3-9-25-16/h2,5-8,10-11H,3-4,9H2,1H3
InChIKeyJKSNDZJMMSTEPG-UHFFFAOYSA-N
XLogP3.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 53.01
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 87785111?
The IUPAC name of CID 87785111 (CID 87785111) is not available.
What is the SMILES notation for CID 87785111?
The canonical SMILES for CID 87785111 is CN1C(=O)C(c2cccc(Br)c2)(c2ccc3c(c2)CCCO3)N=C1[As].
What is the InChIKey of CID 87785111?
The InChIKey is JKSNDZJMMSTEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16AsBrN2O2/c1-23-17(24)19(22-18(23)20,13-5-2-6-15(21)11-13)14-7-8-16-12(10-14)4-3-9-25-16/h2,5-8,10-11H,3-4,9H2,1H3.
What are the key properties of CID 87785111?
CID 87785111 has a molecular weight of 459.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87785111 is sourced from PubChem (CID 87785111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).