3-bromo-1,10-phenanthroline

C12H7BrN2 — CID 10887632

IUPAC3-bromo-1,10-phenanthroline
SMILESBrc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C12H7BrN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H
InChIKeyOADZHFGJIVKDJN-UHFFFAOYSA-N
MW259.11 g/mol
LogP3.55
Rot. Bonds

About 3-bromo-1,10-phenanthroline

3-bromo-1,10-phenanthroline (PubChem CID 10887632) has the molecular formula C12H7BrN2 and a molecular weight of 259.11 g/mol. Its IUPAC name is 3-bromo-1,10-phenanthroline.

Molecular Properties

Compound Name3-bromo-1,10-phenanthroline
PubChem CID10887632
Molecular FormulaC12H7BrN2
Molecular Weight259.11 g/mol
Exact Mass257.98
IUPAC Name3-bromo-1,10-phenanthroline
SMILESBrc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C12H7BrN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H
InChIKeyOADZHFGJIVKDJN-UHFFFAOYSA-N
XLogP3.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,10-phenanthroline?
The IUPAC name of 3-bromo-1,10-phenanthroline (CID 10887632) is 3-bromo-1,10-phenanthroline.
What is the SMILES notation for 3-bromo-1,10-phenanthroline?
The canonical SMILES for 3-bromo-1,10-phenanthroline is Brc1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 3-bromo-1,10-phenanthroline?
The InChIKey is OADZHFGJIVKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H.
What are the key properties of 3-bromo-1,10-phenanthroline?
3-bromo-1,10-phenanthroline has a molecular weight of 259.11 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,10-phenanthroline is sourced from PubChem (CID 10887632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).