1,10-phenanthroline;hydrate

C12H10N2O — CID 21226

IUPAC1,10-phenanthroline;hydrate
SMILESO.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
InChIKeyPPQJCISYYXZCAE-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.96
Rot. Bonds

About 1,10-phenanthroline;hydrate

1,10-phenanthroline;hydrate (PubChem CID 21226) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 1,10-phenanthroline;hydrate.

Molecular Properties

Compound Name1,10-phenanthroline;hydrate
PubChem CID21226
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name1,10-phenanthroline;hydrate
SMILESO.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
InChIKeyPPQJCISYYXZCAE-UHFFFAOYSA-N
XLogP1.96
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.96
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 1,10-phenanthroline;hydrate?
The IUPAC name of 1,10-phenanthroline;hydrate (CID 21226) is 1,10-phenanthroline;hydrate.
What is the SMILES notation for 1,10-phenanthroline;hydrate?
The canonical SMILES for 1,10-phenanthroline;hydrate is O.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1,10-phenanthroline;hydrate?
The InChIKey is PPQJCISYYXZCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2.
What are the key properties of 1,10-phenanthroline;hydrate?
1,10-phenanthroline;hydrate has a molecular weight of 198.22 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthroline;hydrate is sourced from PubChem (CID 21226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).