1,10-phenanthroline-3,8-dicarbonyl chloride

C14H6Cl2N2O2 — CID 59027322

IUPAC1,10-phenanthroline-3,8-dicarbonyl chloride
SMILESO=C(Cl)c1cnc2c(ccc3cc(C(=O)Cl)cnc32)c1
InChIInChI=1S/C14H6Cl2N2O2/c15-13(19)9-3-7-1-2-8-4-10(14(16)20)6-18-12(8)11(7)17-5-9/h1-6H
InChIKeyVBDOTHDHRGNRHL-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.54
Rot. Bonds2

About 1,10-phenanthroline-3,8-dicarbonyl chloride

1,10-phenanthroline-3,8-dicarbonyl chloride (PubChem CID 59027322) has the molecular formula C14H6Cl2N2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is 1,10-phenanthroline-3,8-dicarbonyl chloride.

Molecular Properties

Compound Name1,10-phenanthroline-3,8-dicarbonyl chloride
PubChem CID59027322
Molecular FormulaC14H6Cl2N2O2
Molecular Weight305.12 g/mol
Exact Mass303.98
IUPAC Name1,10-phenanthroline-3,8-dicarbonyl chloride
SMILESO=C(Cl)c1cnc2c(ccc3cc(C(=O)Cl)cnc32)c1
InChIInChI=1S/C14H6Cl2N2O2/c15-13(19)9-3-7-1-2-8-4-10(14(16)20)6-18-12(8)11(7)17-5-9/h1-6H
InChIKeyVBDOTHDHRGNRHL-UHFFFAOYSA-N
XLogP3.54
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthroline-3,8-dicarbonyl chloride?
The IUPAC name of 1,10-phenanthroline-3,8-dicarbonyl chloride (CID 59027322) is 1,10-phenanthroline-3,8-dicarbonyl chloride.
What is the SMILES notation for 1,10-phenanthroline-3,8-dicarbonyl chloride?
The canonical SMILES for 1,10-phenanthroline-3,8-dicarbonyl chloride is O=C(Cl)c1cnc2c(ccc3cc(C(=O)Cl)cnc32)c1.
What is the InChIKey of 1,10-phenanthroline-3,8-dicarbonyl chloride?
The InChIKey is VBDOTHDHRGNRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2N2O2/c15-13(19)9-3-7-1-2-8-4-10(14(16)20)6-18-12(8)11(7)17-5-9/h1-6H.
What are the key properties of 1,10-phenanthroline-3,8-dicarbonyl chloride?
1,10-phenanthroline-3,8-dicarbonyl chloride has a molecular weight of 305.12 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthroline-3,8-dicarbonyl chloride is sourced from PubChem (CID 59027322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).