2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

C15H18N2O4 — CID 647169

IUPAC2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H18N2O4/c1-10(2)9-21-13(18)7-8-17-15(20)12-6-4-3-5-11(12)14(19)16-17/h3-6,10H,7-9H2,1-2H3,(H,16,19)
InChIKeyFYSAURHXTGAFFI-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.28
Rot. Bonds5

About 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 647169) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID647169
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H18N2O4/c1-10(2)9-21-13(18)7-8-17-15(20)12-6-4-3-5-11(12)14(19)16-17/h3-6,10H,7-9H2,1-2H3,(H,16,19)
InChIKeyFYSAURHXTGAFFI-UHFFFAOYSA-N
XLogP1.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 647169) is 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is CC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is FYSAURHXTGAFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)9-21-13(18)7-8-17-15(20)12-6-4-3-5-11(12)14(19)16-17/h3-6,10H,7-9H2,1-2H3,(H,16,19).
What are the key properties of 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 290.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 647169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).