(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate

C13H13N2O3- — CID 6944485

IUPAC(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate
SMILESCCn1nc([C@H](C)C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C13H14N2O3/c1-3-15-12(16)10-7-5-4-6-9(10)11(14-15)8(2)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)/p-1/t8-/m0/s1
InChIKeyXAXREQRLDORKRY-QMMMGPOBSA-M
MW245.26 g/mol
LogP0.27
Rot. Bonds3

About (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate

(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate (PubChem CID 6944485) has the molecular formula C13H13N2O3- and a molecular weight of 245.26 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate
PubChem CID6944485
Molecular FormulaC13H13N2O3-
Molecular Weight245.26 g/mol
Exact Mass245.09
IUPAC Name(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate
SMILESCCn1nc([C@H](C)C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C13H14N2O3/c1-3-15-12(16)10-7-5-4-6-9(10)11(14-15)8(2)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)/p-1/t8-/m0/s1
InChIKeyXAXREQRLDORKRY-QMMMGPOBSA-M
XLogP0.27
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
4-[1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-ethylphthalazin-1-one
CID 46978352
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
4-(aminomethyl)-2-ethylphthalazin-1-one
CID 819195
N-[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479708
(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid
CID 819376
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide
CID 46978343
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749
3-ethyl-4-oxo-N'-(2-phenyl-2-phenylsulfanylacetyl)phthalazine-1-carbohydrazide
CID 43002528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
The IUPAC name of (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate (CID 6944485) is (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate.
What is the SMILES notation for (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
The canonical SMILES for (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate is CCn1nc([C@H](C)C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
The InChIKey is XAXREQRLDORKRY-QMMMGPOBSA-M. The full InChI is InChI=1S/C13H14N2O3/c1-3-15-12(16)10-7-5-4-6-9(10)11(14-15)8(2)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate has a molecular weight of 245.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate is sourced from PubChem (CID 6944485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).