[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate

C14H11N5O2 — CID 102390884

IUPAC[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate
SMILESCC(=O)O[C@@H]1c2cccnc2-c2ncccc2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H11N5O2/c1-8(20)21-14-10-5-3-7-17-12(10)11-9(4-2-6-16-11)13(14)18-19-15/h2-7,13-14H,1H3/t13-,14-/m1/s1
InChIKeyAMOISHRJVWKTGY-ZIAGYGMSSA-N
MW281.28 g/mol
LogP3.11
Rot. Bonds2

About [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate

[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate (PubChem CID 102390884) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate.

Molecular Properties

Compound Name[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate
PubChem CID102390884
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate
SMILESCC(=O)O[C@@H]1c2cccnc2-c2ncccc2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H11N5O2/c1-8(20)21-14-10-5-3-7-17-12(10)11-9(4-2-6-16-11)13(14)18-19-15/h2-7,13-14H,1H3/t13-,14-/m1/s1
InChIKeyAMOISHRJVWKTGY-ZIAGYGMSSA-N
XLogP3.11
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate?
The IUPAC name of [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate (CID 102390884) is [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate.
What is the SMILES notation for [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate?
The canonical SMILES for [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate is CC(=O)O[C@@H]1c2cccnc2-c2ncccc2[C@H]1N=[N+]=[N-].
What is the InChIKey of [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate?
The InChIKey is AMOISHRJVWKTGY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-8(20)21-14-10-5-3-7-17-12(10)11-9(4-2-6-16-11)13(14)18-19-15/h2-7,13-14H,1H3/t13-,14-/m1/s1.
What are the key properties of [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate?
[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate has a molecular weight of 281.28 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate is sourced from PubChem (CID 102390884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).