CID 89232499

C16H11BBrNO — CID 89232499

IUPAC—
SMILES[B]c1cc(Br)c2cc(Cc3ccccc3)cnc2c1O
InChIInChI=1S/C16H11BBrNO/c17-13-8-14(18)12-7-11(9-19-15(12)16(13)20)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2
InChIKeyRHWXVDUWEPAODT-UHFFFAOYSA-N
MW323.99 g/mol
LogP3.09
Rot. Bonds2

About CID 89232499

CID 89232499 (PubChem CID 89232499) has the molecular formula C16H11BBrNO and a molecular weight of 323.99 g/mol.

Molecular Properties

Compound NameCID 89232499
PubChem CID89232499
Molecular FormulaC16H11BBrNO
Molecular Weight323.99 g/mol
Exact Mass323.01
IUPAC Name—
SMILES[B]c1cc(Br)c2cc(Cc3ccccc3)cnc2c1O
InChIInChI=1S/C16H11BBrNO/c17-13-8-14(18)12-7-11(9-19-15(12)16(13)20)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2
InChIKeyRHWXVDUWEPAODT-UHFFFAOYSA-N
XLogP3.09
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.99
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 89232499?
The IUPAC name of CID 89232499 (CID 89232499) is not available.
What is the SMILES notation for CID 89232499?
The canonical SMILES for CID 89232499 is [B]c1cc(Br)c2cc(Cc3ccccc3)cnc2c1O.
What is the InChIKey of CID 89232499?
The InChIKey is RHWXVDUWEPAODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BBrNO/c17-13-8-14(18)12-7-11(9-19-15(12)16(13)20)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2.
What are the key properties of CID 89232499?
CID 89232499 has a molecular weight of 323.99 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89232499 is sourced from PubChem (CID 89232499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).