CID 175506000

C14H10BBrN2S — CID 175506000

IUPAC—
SMILES[B]c1ccc(Br)s1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C4H2BBrS/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-3-1-2-4(6)7-3/h1-8H;1-2H
InChIKeyFHCYYDGQBICPNT-UHFFFAOYSA-N
MW329.03 g/mol
LogP3.45
Rot. Bonds1

About CID 175506000

CID 175506000 (PubChem CID 175506000) has the molecular formula C14H10BBrN2S and a molecular weight of 329.03 g/mol.

Molecular Properties

Compound NameCID 175506000
PubChem CID175506000
Molecular FormulaC14H10BBrN2S
Molecular Weight329.03 g/mol
Exact Mass327.98
IUPAC Name—
SMILES[B]c1ccc(Br)s1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C4H2BBrS/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-3-1-2-4(6)7-3/h1-8H;1-2H
InChIKeyFHCYYDGQBICPNT-UHFFFAOYSA-N
XLogP3.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.03
LogP ≤ 53.45
H-Bond Donors ≤ 50
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 175506000?
The IUPAC name of CID 175506000 (CID 175506000) is not available.
What is the SMILES notation for CID 175506000?
The canonical SMILES for CID 175506000 is [B]c1ccc(Br)s1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of CID 175506000?
The InChIKey is FHCYYDGQBICPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C4H2BBrS/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-3-1-2-4(6)7-3/h1-8H;1-2H.
What are the key properties of CID 175506000?
CID 175506000 has a molecular weight of 329.03 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175506000 is sourced from PubChem (CID 175506000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).