(2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid

C11H10N2O3 — CID 658971

IUPAC(2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid
SMILESC[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyAACAKXDXYHEHDJ-LURJTMIESA-N
MW218.21 g/mol
LogP1.11
Rot. Bonds2

About (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid

(2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid (PubChem CID 658971) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid
PubChem CID658971
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid
SMILESC[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyAACAKXDXYHEHDJ-LURJTMIESA-N
XLogP1.11
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid (CID 658971) is (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid is C[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid?
The InChIKey is AACAKXDXYHEHDJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid?
(2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-3H-phthalazin-1-yl)propanoic acid is sourced from PubChem (CID 658971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).