3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline

C19H12N2O2 — CID 71482313

IUPAC3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline
SMILESc1cnc2ccc3nc(-c4ccc5c(c4)OCO5)ccc3c2c1
InChIInChI=1S/C19H12N2O2/c1-2-13-14-4-5-15(21-17(14)7-6-16(13)20-9-1)12-3-8-18-19(10-12)23-11-22-18/h1-10H,11H2
InChIKeyJYJCCIDNSUERDI-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.18
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline

3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline (PubChem CID 71482313) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline
PubChem CID71482313
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline
SMILESc1cnc2ccc3nc(-c4ccc5c(c4)OCO5)ccc3c2c1
InChIInChI=1S/C19H12N2O2/c1-2-13-14-4-5-15(21-17(14)7-6-16(13)20-9-1)12-3-8-18-19(10-12)23-11-22-18/h1-10H,11H2
InChIKeyJYJCCIDNSUERDI-UHFFFAOYSA-N
XLogP4.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)-4,7-phenanthroline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline (CID 71482313) is 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline is c1cnc2ccc3nc(-c4ccc5c(c4)OCO5)ccc3c2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline?
The InChIKey is JYJCCIDNSUERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c1-2-13-14-4-5-15(21-17(14)7-6-16(13)20-9-1)12-3-8-18-19(10-12)23-11-22-18/h1-10H,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline?
3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline has a molecular weight of 300.32 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline is sourced from PubChem (CID 71482313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).