1,10-phenanthroline;hydrate;hydrochloride

C12H11ClN2O — CID 2723715

IUPAC1,10-phenanthroline;hydrate;hydrochloride
SMILESCl.O.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.ClH.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h1-8H;1H;1H2
InChIKeyNDLHUHRGAIHALB-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.38
Rot. Bonds

About 1,10-phenanthroline;hydrate;hydrochloride

1,10-phenanthroline;hydrate;hydrochloride (PubChem CID 2723715) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1,10-phenanthroline;hydrate;hydrochloride.

Molecular Properties

Compound Name1,10-phenanthroline;hydrate;hydrochloride
PubChem CID2723715
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1,10-phenanthroline;hydrate;hydrochloride
SMILESCl.O.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.ClH.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h1-8H;1H;1H2
InChIKeyNDLHUHRGAIHALB-UHFFFAOYSA-N
XLogP2.38
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.38
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;hydrochloride?
The IUPAC name of 1,10-phenanthroline;hydrate;hydrochloride (CID 2723715) is 1,10-phenanthroline;hydrate;hydrochloride.
What is the SMILES notation for 1,10-phenanthroline;hydrate;hydrochloride?
The canonical SMILES for 1,10-phenanthroline;hydrate;hydrochloride is Cl.O.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1,10-phenanthroline;hydrate;hydrochloride?
The InChIKey is NDLHUHRGAIHALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.ClH.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h1-8H;1H;1H2.
What are the key properties of 1,10-phenanthroline;hydrate;hydrochloride?
1,10-phenanthroline;hydrate;hydrochloride has a molecular weight of 234.69 g/mol, XLogP of 2.38, 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;hydrochloride is sourced from PubChem (CID 2723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).