cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C12H9N3O3 — CID 7251465

IUPACcyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESN#CCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H9N3O3/c13-5-6-18-11(16)7-10-8-3-1-2-4-9(8)12(17)15-14-10/h1-4H,6-7H2,(H,15,17)
InChIKeyCDLWCUDPVODXHA-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.53
Rot. Bonds3

About cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251465) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Namecyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251465
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Namecyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESN#CCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H9N3O3/c13-5-6-18-11(16)7-10-8-3-1-2-4-9(8)12(17)15-14-10/h1-4H,6-7H2,(H,15,17)
InChIKeyCDLWCUDPVODXHA-UHFFFAOYSA-N
XLogP0.53
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
(2-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789873
(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789831
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251543
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789942
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789679
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7432641
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251465) is cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is N#CCOC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is CDLWCUDPVODXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c13-5-6-18-11(16)7-10-8-3-1-2-4-9(8)12(17)15-14-10/h1-4H,6-7H2,(H,15,17).
What are the key properties of cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 243.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).