CID 163815297

C14H8BBrN2O — CID 163815297

IUPAC—
SMILES[B]c1cccc(-c2nnc(-c3cccc(Br)c3)o2)c1
InChIInChI=1S/C14H8BBrN2O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H
InChIKeyFEGQGCGQLRDJPF-UHFFFAOYSA-N
MW310.95 g/mol
LogP2.96
Rot. Bonds2

About CID 163815297

CID 163815297 (PubChem CID 163815297) has the molecular formula C14H8BBrN2O and a molecular weight of 310.95 g/mol.

Molecular Properties

Compound NameCID 163815297
PubChem CID163815297
Molecular FormulaC14H8BBrN2O
Molecular Weight310.95 g/mol
Exact Mass309.99
IUPAC Name—
SMILES[B]c1cccc(-c2nnc(-c3cccc(Br)c3)o2)c1
InChIInChI=1S/C14H8BBrN2O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H
InChIKeyFEGQGCGQLRDJPF-UHFFFAOYSA-N
XLogP2.96
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.95
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 163815297?
The IUPAC name of CID 163815297 (CID 163815297) is not available.
What is the SMILES notation for CID 163815297?
The canonical SMILES for CID 163815297 is [B]c1cccc(-c2nnc(-c3cccc(Br)c3)o2)c1.
What is the InChIKey of CID 163815297?
The InChIKey is FEGQGCGQLRDJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BBrN2O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H.
What are the key properties of CID 163815297?
CID 163815297 has a molecular weight of 310.95 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163815297 is sourced from PubChem (CID 163815297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).