4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate

C13H9N2O5- — CID 2352500

IUPAC4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate
SMILESO=C([O-])c1nn([C@H]2CCOC2=O)c(=O)c2ccccc12
InChIInChI=1S/C13H10N2O5/c16-11-8-4-2-1-3-7(8)10(12(17)18)14-15(11)9-5-6-20-13(9)19/h1-4,9H,5-6H2,(H,17,18)/p-1/t9-/m0/s1
InChIKeyUSULJSZZUOHOBY-VIFPVBQESA-M
MW273.22 g/mol
LogP-0.75
Rot. Bonds2

About 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate

4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate (PubChem CID 2352500) has the molecular formula C13H9N2O5- and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate.

Molecular Properties

Compound Name4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate
PubChem CID2352500
Molecular FormulaC13H9N2O5-
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate
SMILESO=C([O-])c1nn([C@H]2CCOC2=O)c(=O)c2ccccc12
InChIInChI=1S/C13H10N2O5/c16-11-8-4-2-1-3-7(8)10(12(17)18)14-15(11)9-5-6-20-13(9)19/h1-4,9H,5-6H2,(H,17,18)/p-1/t9-/m0/s1
InChIKeyUSULJSZZUOHOBY-VIFPVBQESA-M
XLogP-0.75
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate
CID 2682482
3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazine-1-carboxylate
CID 2376076
3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394131
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534738
3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627397
[(3S)-2-oxooxolan-3-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602901
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947
4-oxo-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2390539
[(3S)-2-oxooxolan-3-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 40624414

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate?
The IUPAC name of 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate (CID 2352500) is 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate.
What is the SMILES notation for 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate?
The canonical SMILES for 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate is O=C([O-])c1nn([C@H]2CCOC2=O)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate?
The InChIKey is USULJSZZUOHOBY-VIFPVBQESA-M. The full InChI is InChI=1S/C13H10N2O5/c16-11-8-4-2-1-3-7(8)10(12(17)18)14-15(11)9-5-6-20-13(9)19/h1-4,9H,5-6H2,(H,17,18)/p-1/t9-/m0/s1.
What are the key properties of 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate?
4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate has a molecular weight of 273.22 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate is sourced from PubChem (CID 2352500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).