4-phenyl-2H-phthalazin-1-one;hydrate

C14H12N2O2 — CID 51057017

IUPAC4-phenyl-2H-phthalazin-1-one;hydrate
SMILESO.O=c1[nH]nc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C14H10N2O.H2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10;/h1-9H,(H,16,17);1H2
InChIKeyUENZWNYWQBSFPP-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.77
Rot. Bonds1

About 4-phenyl-2H-phthalazin-1-one;hydrate

4-phenyl-2H-phthalazin-1-one;hydrate (PubChem CID 51057017) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-phenyl-2H-phthalazin-1-one;hydrate.

Molecular Properties

Compound Name4-phenyl-2H-phthalazin-1-one;hydrate
PubChem CID51057017
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-phenyl-2H-phthalazin-1-one;hydrate
SMILESO.O=c1[nH]nc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C14H10N2O.H2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10;/h1-9H,(H,16,17);1H2
InChIKeyUENZWNYWQBSFPP-UHFFFAOYSA-N
XLogP1.77
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2H-phthalazin-1-one;hydrate?
The IUPAC name of 4-phenyl-2H-phthalazin-1-one;hydrate (CID 51057017) is 4-phenyl-2H-phthalazin-1-one;hydrate.
What is the SMILES notation for 4-phenyl-2H-phthalazin-1-one;hydrate?
The canonical SMILES for 4-phenyl-2H-phthalazin-1-one;hydrate is O.O=c1[nH]nc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 4-phenyl-2H-phthalazin-1-one;hydrate?
The InChIKey is UENZWNYWQBSFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O.H2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10;/h1-9H,(H,16,17);1H2.
What are the key properties of 4-phenyl-2H-phthalazin-1-one;hydrate?
4-phenyl-2H-phthalazin-1-one;hydrate has a molecular weight of 240.26 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2H-phthalazin-1-one;hydrate is sourced from PubChem (CID 51057017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).