4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one

C13H15N3O2 — CID 165123263

IUPAC4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one
SMILESNCc1n[nH]c(=O)c2cc(C3CCCO3)ccc12
InChIInChI=1S/C13H15N3O2/c14-7-11-9-4-3-8(12-2-1-5-18-12)6-10(9)13(17)16-15-11/h3-4,6,12H,1-2,5,7,14H2,(H,16,17)
InChIKeyUDPPRVYLPHFANT-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.23
Rot. Bonds2

About 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one

4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one (PubChem CID 165123263) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one
PubChem CID165123263
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one
SMILESNCc1n[nH]c(=O)c2cc(C3CCCO3)ccc12
InChIInChI=1S/C13H15N3O2/c14-7-11-9-4-3-8(12-2-1-5-18-12)6-10(9)13(17)16-15-11/h3-4,6,12H,1-2,5,7,14H2,(H,16,17)
InChIKeyUDPPRVYLPHFANT-UHFFFAOYSA-N
XLogP1.23
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one (CID 165123263) is 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one is NCc1n[nH]c(=O)c2cc(C3CCCO3)ccc12.
What is the InChIKey of 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one?
The InChIKey is UDPPRVYLPHFANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-7-11-9-4-3-8(12-2-1-5-18-12)6-10(9)13(17)16-15-11/h3-4,6,12H,1-2,5,7,14H2,(H,16,17).
What are the key properties of 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one?
4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one has a molecular weight of 245.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-7-(oxolan-2-yl)-2H-phthalazin-1-one is sourced from PubChem (CID 165123263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).