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

C14H11N2O4- — CID 2682482

IUPAC4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate
SMILESO=C([O-])c1nn([C@H]2CCCC2=O)c(=O)c2ccccc12
InChIInChI=1S/C14H12N2O4/c17-11-7-3-6-10(11)16-13(18)9-5-2-1-4-8(9)12(15-16)14(19)20/h1-2,4-5,10H,3,6-7H2,(H,19,20)/p-1/t10-/m0/s1
InChIKeyMULIGICFBUACHS-JTQLQIEISA-M
MW271.25 g/mol
LogP0.05
Rot. Bonds2

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

4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate (PubChem CID 2682482) has the molecular formula C14H11N2O4- and a molecular weight of 271.25 g/mol. Its IUPAC name is 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate.

Molecular Properties

Compound Name4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate
PubChem CID2682482
Molecular FormulaC14H11N2O4-
Molecular Weight271.25 g/mol
Exact Mass271.07
IUPAC Name4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate
SMILESO=C([O-])c1nn([C@H]2CCCC2=O)c(=O)c2ccccc12
InChIInChI=1S/C14H12N2O4/c17-11-7-3-6-10(11)16-13(18)9-5-2-1-4-8(9)12(15-16)14(19)20/h1-2,4-5,10H,3,6-7H2,(H,19,20)/p-1/t10-/m0/s1
InChIKeyMULIGICFBUACHS-JTQLQIEISA-M
XLogP0.05
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-[(3S)-2-oxooxolan-3-yl]phthalazine-1-carboxylate
CID 2352500
3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394131
3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627397
4-oxo-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2390539
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
(2S)-2-(benzotriazol-2-yl)cyclopentan-1-one
CID 40606629
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
3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazine-1-carboxylate
CID 2376076
4-oxo-3-[(1R)-2-oxo-1,2-diphenylethyl]phthalazine-1-carboxylate
CID 8006172
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate?
The IUPAC name of 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate (CID 2682482) is 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate.
What is the SMILES notation for 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate?
The canonical SMILES for 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate is O=C([O-])c1nn([C@H]2CCCC2=O)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate?
The InChIKey is MULIGICFBUACHS-JTQLQIEISA-M. The full InChI is InChI=1S/C14H12N2O4/c17-11-7-3-6-10(11)16-13(18)9-5-2-1-4-8(9)12(15-16)14(19)20/h1-2,4-5,10H,3,6-7H2,(H,19,20)/p-1/t10-/m0/s1.
What are the key properties of 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate?
4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate has a molecular weight of 271.25 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[(1S)-2-oxocyclopentyl]phthalazine-1-carboxylate is sourced from PubChem (CID 2682482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).