2,9-dichloro-4,4a-dihydro-1,10-phenanthroline

C12H8Cl2N2 — CID 88915351

IUPAC2,9-dichloro-4,4a-dihydro-1,10-phenanthroline
SMILESClC1=CCC2C=Cc3ccc(Cl)nc3C2=N1
InChIInChI=1S/C12H8Cl2N2/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-3,5-6,8H,4H2
InChIKeyOSBGRAXOXCPRCJ-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.65
Rot. Bonds

About 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline

2,9-dichloro-4,4a-dihydro-1,10-phenanthroline (PubChem CID 88915351) has the molecular formula C12H8Cl2N2 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-dichloro-4,4a-dihydro-1,10-phenanthroline
PubChem CID88915351
Molecular FormulaC12H8Cl2N2
Molecular Weight251.12 g/mol
Exact Mass250.01
IUPAC Name2,9-dichloro-4,4a-dihydro-1,10-phenanthroline
SMILESClC1=CCC2C=Cc3ccc(Cl)nc3C2=N1
InChIInChI=1S/C12H8Cl2N2/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-3,5-6,8H,4H2
InChIKeyOSBGRAXOXCPRCJ-UHFFFAOYSA-N
XLogP3.65
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline?
The IUPAC name of 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline (CID 88915351) is 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline.
What is the SMILES notation for 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline?
The canonical SMILES for 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline is ClC1=CCC2C=Cc3ccc(Cl)nc3C2=N1.
What is the InChIKey of 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline?
The InChIKey is OSBGRAXOXCPRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-3,5-6,8H,4H2.
What are the key properties of 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline?
2,9-dichloro-4,4a-dihydro-1,10-phenanthroline has a molecular weight of 251.12 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dichloro-4,4a-dihydro-1,10-phenanthroline is sourced from PubChem (CID 88915351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).