CID 87586467

C15H15AsBrN2O — CID 87586467

IUPAC—
SMILESCc1nc([As][C@@H]2c3ccccc3C[C@@H]2O)c(C)nc1Br
InChIInChI=1S/C15H15AsBrN2O/c1-8-14(18-9(2)15(17)19-8)16-13-11-6-4-3-5-10(11)7-12(13)20/h3-6,12-13,20H,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyCQTPIMYNAMCOOF-QWHCGFSZSA-N
MW394.12 g/mol
LogP1.84
Rot. Bonds2

About CID 87586467

CID 87586467 (PubChem CID 87586467) has the molecular formula C15H15AsBrN2O and a molecular weight of 394.12 g/mol.

Molecular Properties

Compound NameCID 87586467
PubChem CID87586467
Molecular FormulaC15H15AsBrN2O
Molecular Weight394.12 g/mol
Exact Mass392.96
IUPAC Name—
SMILESCc1nc([As][C@@H]2c3ccccc3C[C@@H]2O)c(C)nc1Br
InChIInChI=1S/C15H15AsBrN2O/c1-8-14(18-9(2)15(17)19-8)16-13-11-6-4-3-5-10(11)7-12(13)20/h3-6,12-13,20H,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyCQTPIMYNAMCOOF-QWHCGFSZSA-N
XLogP1.84
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.12
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 87586467?
The IUPAC name of CID 87586467 (CID 87586467) is not available.
What is the SMILES notation for CID 87586467?
The canonical SMILES for CID 87586467 is Cc1nc([As][C@@H]2c3ccccc3C[C@@H]2O)c(C)nc1Br.
What is the InChIKey of CID 87586467?
The InChIKey is CQTPIMYNAMCOOF-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H15AsBrN2O/c1-8-14(18-9(2)15(17)19-8)16-13-11-6-4-3-5-10(11)7-12(13)20/h3-6,12-13,20H,7H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of CID 87586467?
CID 87586467 has a molecular weight of 394.12 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87586467 is sourced from PubChem (CID 87586467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).