CID 24988248

C14H17BBrN2O+ — CID 24988248

IUPAC—
SMILES[B][N+]12CC3CC(C1)C(Oc1ccc(Br)cn1)C(C3)C2
InChIInChI=1S/C14H17BBrN2O/c15-18-6-9-3-10(7-18)14(11(4-9)8-18)19-13-2-1-12(16)5-17-13/h1-2,5,9-11,14H,3-4,6-8H2/q+1
InChIKeyFLNQPWRACBVROI-UHFFFAOYSA-N
MW320.02 g/mol
LogP2.16
Rot. Bonds2

About CID 24988248

CID 24988248 (PubChem CID 24988248) has the molecular formula C14H17BBrN2O+ and a molecular weight of 320.02 g/mol.

Molecular Properties

Compound NameCID 24988248
PubChem CID24988248
Molecular FormulaC14H17BBrN2O+
Molecular Weight320.02 g/mol
Exact Mass319.06
IUPAC Name—
SMILES[B][N+]12CC3CC(C1)C(Oc1ccc(Br)cn1)C(C3)C2
InChIInChI=1S/C14H17BBrN2O/c15-18-6-9-3-10(7-18)14(11(4-9)8-18)19-13-2-1-12(16)5-17-13/h1-2,5,9-11,14H,3-4,6-8H2/q+1
InChIKeyFLNQPWRACBVROI-UHFFFAOYSA-N
XLogP2.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 52.16
H-Bond Donors ≤ 50
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 24988248?
The IUPAC name of CID 24988248 (CID 24988248) is not available.
What is the SMILES notation for CID 24988248?
The canonical SMILES for CID 24988248 is [B][N+]12CC3CC(C1)C(Oc1ccc(Br)cn1)C(C3)C2.
What is the InChIKey of CID 24988248?
The InChIKey is FLNQPWRACBVROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BBrN2O/c15-18-6-9-3-10(7-18)14(11(4-9)8-18)19-13-2-1-12(16)5-17-13/h1-2,5,9-11,14H,3-4,6-8H2/q+1.
What are the key properties of CID 24988248?
CID 24988248 has a molecular weight of 320.02 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24988248 is sourced from PubChem (CID 24988248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).