4-(anilinomethyl)-2H-phthalazin-1-one

C15H13N3O — CID 1482294

IUPAC4-(anilinomethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2ccccc2)c2ccccc12
InChIInChI=1S/C15H13N3O/c19-15-13-9-5-4-8-12(13)14(17-18-15)10-16-11-6-2-1-3-7-11/h1-9,16H,10H2,(H,18,19)
InChIKeyDBJXIUXKTPFLMO-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.54
Rot. Bonds3

About 4-(anilinomethyl)-2H-phthalazin-1-one

4-(anilinomethyl)-2H-phthalazin-1-one (PubChem CID 1482294) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(anilinomethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(anilinomethyl)-2H-phthalazin-1-one
PubChem CID1482294
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-(anilinomethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2ccccc2)c2ccccc12
InChIInChI=1S/C15H13N3O/c19-15-13-9-5-4-8-12(13)14(17-18-15)10-16-11-6-2-1-3-7-11/h1-9,16H,10H2,(H,18,19)
InChIKeyDBJXIUXKTPFLMO-UHFFFAOYSA-N
XLogP2.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(anilinomethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(anilinomethyl)-2H-phthalazin-1-one (CID 1482294) is 4-(anilinomethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(anilinomethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(anilinomethyl)-2H-phthalazin-1-one is O=c1[nH]nc(CNc2ccccc2)c2ccccc12.
What is the InChIKey of 4-(anilinomethyl)-2H-phthalazin-1-one?
The InChIKey is DBJXIUXKTPFLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-15-13-9-5-4-8-12(13)14(17-18-15)10-16-11-6-2-1-3-7-11/h1-9,16H,10H2,(H,18,19).
What are the key properties of 4-(anilinomethyl)-2H-phthalazin-1-one?
4-(anilinomethyl)-2H-phthalazin-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anilinomethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 1482294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).