CID 101349021

C16H16BrNOZn- — CID 101349021

IUPAC—
SMILESC=C([O])N(Cc1ccccc1)Cc1ccccc1.[Br-].[Zn]
InChIInChI=1S/C16H16NO.BrH.Zn/c1-14(18)17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;;/h2-11H,1,12-13H2;1H;/p-1
InChIKeyITAZDSJXTURVGV-UHFFFAOYSA-M
MW383.60 g/mol
LogP0.59
Rot. Bonds5

About CID 101349021

CID 101349021 (PubChem CID 101349021) has the molecular formula C16H16BrNOZn- and a molecular weight of 383.60 g/mol.

Molecular Properties

Compound NameCID 101349021
PubChem CID101349021
Molecular FormulaC16H16BrNOZn-
Molecular Weight383.60 g/mol
Exact Mass380.97
IUPAC Name—
SMILESC=C([O])N(Cc1ccccc1)Cc1ccccc1.[Br-].[Zn]
InChIInChI=1S/C16H16NO.BrH.Zn/c1-14(18)17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;;/h2-11H,1,12-13H2;1H;/p-1
InChIKeyITAZDSJXTURVGV-UHFFFAOYSA-M
XLogP0.59
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101349021?
The IUPAC name of CID 101349021 (CID 101349021) is not available.
What is the SMILES notation for CID 101349021?
The canonical SMILES for CID 101349021 is C=C([O])N(Cc1ccccc1)Cc1ccccc1.[Br-].[Zn].
What is the InChIKey of CID 101349021?
The InChIKey is ITAZDSJXTURVGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO.BrH.Zn/c1-14(18)17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;;/h2-11H,1,12-13H2;1H;/p-1.
What are the key properties of CID 101349021?
CID 101349021 has a molecular weight of 383.60 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101349021 is sourced from PubChem (CID 101349021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).