2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride

C14H15ClN2O — CID 2723838

IUPAC2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cl.O
InChIInChI=1S/C14H12N2.ClH.H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;;/h3-8H,1-2H3;1H;1H2
InChIKeyAPDYLFLZNGECIM-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.00
Rot. Bonds

About 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride

2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride (PubChem CID 2723838) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride.

Molecular Properties

Compound Name2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride
PubChem CID2723838
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cl.O
InChIInChI=1S/C14H12N2.ClH.H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;;/h3-8H,1-2H3;1H;1H2
InChIKeyAPDYLFLZNGECIM-UHFFFAOYSA-N
XLogP3.00
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.00
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 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride?
The IUPAC name of 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride (CID 2723838) is 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride.
What is the SMILES notation for 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride?
The canonical SMILES for 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride is Cc1ccc2ccc3ccc(C)nc3c2n1.Cl.O.
What is the InChIKey of 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride?
The InChIKey is APDYLFLZNGECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.ClH.H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;;/h3-8H,1-2H3;1H;1H2.
What are the key properties of 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride?
2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride has a molecular weight of 262.74 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride is sourced from PubChem (CID 2723838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).