3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione

C13H15N3O2 — CID 103071748

IUPAC3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione
SMILESC=C(CNC)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C13H15N3O2/c1-9(7-14-2)8-16-13(18)11-6-4-3-5-10(11)12(17)15-16/h3-6,14H,1,7-8H2,2H3,(H,15,17)
InChIKeyVCGMUNITIMNQPR-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.47
Rot. Bonds4

About 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione

3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione (PubChem CID 103071748) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione
PubChem CID103071748
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione
SMILESC=C(CNC)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C13H15N3O2/c1-9(7-14-2)8-16-13(18)11-6-4-3-5-10(11)12(17)15-16/h3-6,14H,1,7-8H2,2H3,(H,15,17)
InChIKeyVCGMUNITIMNQPR-UHFFFAOYSA-N
XLogP0.47
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione (CID 103071748) is 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione is C=C(CNC)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione?
The InChIKey is VCGMUNITIMNQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(7-14-2)8-16-13(18)11-6-4-3-5-10(11)12(17)15-16/h3-6,14H,1,7-8H2,2H3,(H,15,17).
What are the key properties of 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione?
3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione has a molecular weight of 245.28 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylaminomethyl)prop-2-enyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 103071748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).